From 1c68c950be7c85a2c3aa270ba0dfcc31fcb2f75f Mon Sep 17 00:00:00 2001 From: lunamorrow Date: Fri, 14 Feb 2025 16:47:50 +1000 Subject: [PATCH 1/3] Add 'PNIPAM_example_validation' folder with build scripts, monomers, built polymers and MDP files used during validation --- PNIPAM_example_validation/PolyConf_build.py | 30 + PNIPAM_example_validation/PolyTop_build.py | 26 + PNIPAM_example_validation/eq_1fs.mdp | 49 + PNIPAM_example_validation/eq_2fs.mdp | 49 + PNIPAM_example_validation/minimise.mdp | 120 + .../monomers/UNK_460A12_PolyConf.pdb | 68 + .../monomers/UNK_460A12_PolyTop.itp | 301 ++ PNIPAM_example_validation/nvt_300.mdp | 47 + PNIPAM_example_validation/polymers/30mer.itp | 4796 +++++++++++++++++ PNIPAM_example_validation/polymers/30mer.pdb | 1171 ++++ PNIPAM_example_validation/prod_run.mdp | 79 + 11 files changed, 6736 insertions(+) create mode 100644 PNIPAM_example_validation/PolyConf_build.py create mode 100644 PNIPAM_example_validation/PolyTop_build.py create mode 100644 PNIPAM_example_validation/eq_1fs.mdp create mode 100644 PNIPAM_example_validation/eq_2fs.mdp create mode 100644 PNIPAM_example_validation/minimise.mdp create mode 100644 PNIPAM_example_validation/monomers/UNK_460A12_PolyConf.pdb create mode 100644 PNIPAM_example_validation/monomers/UNK_460A12_PolyTop.itp create mode 100644 PNIPAM_example_validation/nvt_300.mdp create mode 100644 PNIPAM_example_validation/polymers/30mer.itp create mode 100644 PNIPAM_example_validation/polymers/30mer.pdb create mode 100644 PNIPAM_example_validation/prod_run.mdp diff --git a/PNIPAM_example_validation/PolyConf_build.py b/PNIPAM_example_validation/PolyConf_build.py new file mode 100644 index 0000000..dbab917 --- /dev/null +++ b/PNIPAM_example_validation/PolyConf_build.py @@ -0,0 +1,30 @@ +from polyconf.Polymer import Polymer +from polyconf.Monomer import Monomer +from polyconf.PDB import PDB + +polymer = Polymer(Monomer("monomers/UNK_460A12_PolyConf.pdb")) + +for i in range(29): + polymer.extend(Monomer("monomers/UNK_460A12_PolyConf.pdb"), n=polymer.maxresid(), nn=polymer.newresid(), + names=dict(P1='C04',P2='C02',Q1='C03',Q2='C01',R='C02',S='C03'), # C1_i+1 fit to CX_i, then rotate so NX_i+1 fit to N1_i + joins=[('C02','C03')], + ) + polymer.renamer(polymer.maxresid()-1, "C04", nameout='X') + polymer.renamer(polymer.maxresid()-1, "H0K", nameout='X') + polymer.renamer(polymer.maxresid()-1, "H0M", nameout='X') + polymer.renamer(polymer.maxresid()-1, "C05", nameout='X') + polymer.renamer(polymer.maxresid()-1, "H0N", nameout='X') + polymer.renamer(polymer.maxresid()-1, "H0O", nameout='X') + polymer.renamer(polymer.maxresid()-1, "H0P", nameout='X') + + polymer.renamer(polymer.maxresid(), "C01", nameout='X') + polymer.renamer(polymer.maxresid(), "H0F", nameout='X') + polymer.renamer(polymer.maxresid(), "H0G", nameout='X') + polymer.renamer(polymer.maxresid(), "C00", nameout='X') + polymer.renamer(polymer.maxresid(), "H0C", nameout='X') + polymer.renamer(polymer.maxresid(), "H0D", nameout='X') + polymer.renamer(polymer.maxresid(), "H0E", nameout='X') + +Saver = PDB(polymer) +Saver.cleanup() # center the Polymer in the PBC box +Saver.save(dummyAtoms='X*',fname='polymers/30mer') diff --git a/PNIPAM_example_validation/PolyTop_build.py b/PNIPAM_example_validation/PolyTop_build.py new file mode 100644 index 0000000..cd0c2ac --- /dev/null +++ b/PNIPAM_example_validation/PolyTop_build.py @@ -0,0 +1,26 @@ +from polytop.Junction import Junction +from polytop.Monomer import Monomer +from polytop.Polymer import Polymer +from polytop.Topology import Topology + +top = Topology.from_ITP("monomers/UNK_460A12_PolyTop.itp", format="opls") + +# Create a Junction to join 'to' and another to join 'from'. +# Provide the bonding atom and the leaving atom, in that order, for the +# Junction - they must have a bond between them. +from_j = Junction(top.get_atom("C02"), top.get_atom("C01"), name = "from") +to_j = Junction(top.get_atom("C03"), top.get_atom("C04"), name = "to") + +# Create a Monomer from the Topology and a list of the Junctions +monomer = Monomer(top, [to_j, from_j]) + +# Start the Polymer with one Monomer +polymer = Polymer(monomer) + +# Extend the Polymer to the desired length (in this case 30) +for i in range(29): + polymer.extend(monomer, from_junction_name="to", to_junction_name="from") + +# Save the polymer to a file and visualise the structure with RDKit for an easy visual structure check +polymer.topology.title = "UNK_460A12" # renames the ITP header and image +polymer.topology.to_ITP('polymers/30mer.itp') \ No newline at end of file diff --git a/PNIPAM_example_validation/eq_1fs.mdp b/PNIPAM_example_validation/eq_1fs.mdp new file mode 100644 index 0000000..afae3dd --- /dev/null +++ b/PNIPAM_example_validation/eq_1fs.mdp @@ -0,0 +1,49 @@ +;Second equilibration (NPT) + +title = molecular dynamics +constraints = all-bonds +define = -DPOSRES + +integrator = md +dt = 0.001 +nsteps = 1000000 +nstcomm = 10 +nstxout = 5000 +nstvout = 50000 +nstfout = 0 +nstxtcout = 50000 +nstlist = 10 +ns_type = grid +coulombtype = pme +rlist = 1.0 +rcoulomb = 1.0 +rcoulomb_switch = 0.0 +rvdw = 1.0 +rvdw_switch = 1.0 +pme_order = 4 +fourierspacing = 0.12 +; Berendsen temperature coupling is on in two groups +Tcoupl = v-rescale +tau_t = 0.1 0.1 +; MARTYNA, edit the line below here +tc-grps = non-water water +ref_t = 300 300 +; Pressure coupling is on +Pcoupl = Berendsen +tau_p = 0.5 +Pcoupltype = isotropic +compressibility = 4.5e-5 +ref_p = 1.0 +refcoord-scaling = all +; Generate velocites is on at 300 K. +gen_vel = no +gen_temp = 300.0 +gen_seed = -1 + +; Type of constraint algorithm +constraint-algorithm = lincs +lincs-warnangle = 90 +lincs-iter = 2 +lincs-order = 8 + + diff --git a/PNIPAM_example_validation/eq_2fs.mdp b/PNIPAM_example_validation/eq_2fs.mdp new file mode 100644 index 0000000..a6125e6 --- /dev/null +++ b/PNIPAM_example_validation/eq_2fs.mdp @@ -0,0 +1,49 @@ +;Third equilibration (NPT) + +title = molecular dynamics +constraints = all-bonds +define = -DPOSRES + +integrator = md +dt = 0.002 +nsteps = 1000000 +nstcomm = 10 +nstxout = 5000 +nstvout = 50000 +nstfout = 0 +nstxtcout = 50000 +nstlist = 10 +ns_type = grid +coulombtype = pme +rlist = 1.0 +rcoulomb = 1.0 +rcoulomb_switch = 0.0 +rvdw = 1.0 +rvdw_switch = 1.0 +pme_order = 4 +fourierspacing = 0.12 +; Berendsen temperature coupling is on in two groups +Tcoupl = v-rescale +tau_t = 0.1 0.1 +; MARTYNA, edit the line below here +tc-grps = non-water water +ref_t = 300 300 +; Pressure coupling is on +Pcoupl = Berendsen +tau_p = 0.5 +Pcoupltype = isotropic +compressibility = 4.5e-5 +ref_p = 1.0 +refcoord-scaling = all +; Generate velocites is on at 300 K. +gen_vel = no +gen_temp = 300.0 +gen_seed = -1 + +; Type of constraint algorithm +constraint-algorithm = lincs +lincs-warnangle = 90 +lincs-iter = 2 +lincs-order = 8 + + diff --git a/PNIPAM_example_validation/minimise.mdp b/PNIPAM_example_validation/minimise.mdp new file mode 100644 index 0000000..c483a65 --- /dev/null +++ b/PNIPAM_example_validation/minimise.mdp @@ -0,0 +1,120 @@ +; Energy minimization +title = EM for shrinking +cpp = /lib/cpp +include = +;define = -DPOSRES + +; RUN CONTROL PARAMETERS +integrator = steep +; Start time and timestep in ps +tinit = 0 +dt = 0.002 +nsteps = 10000 +; For exact run continuation or redoing part of a run +init_step = 0 +; mode for center of mass motion removal +comm-mode = Linear +; number of steps for center of mass motion removal +nstcomm = 1 +; group(s) for center of mass motion removal +comm-grps = + + +; ENERGY MINIMIZATION OPTIONS +; Force tolerance and initial step-size +emtol = 10 +emstep = 0.01 +; Max number of iterations in relax_shells +niter = 0 +; Step size (1/ps^2) for minimization of flexible constraints +fcstep = 0 + + +; OUTPUT CONTROL OPTIONS +; Output frequency for coords (x), velocities (v) and forces (f) +nstxout = 100 +nstvout = 250 +nstfout = 0 +; Checkpointing helps you continue after crashes +nstcheckpoint = 250 +; Output frequency for energies to log file and energy file +nstlog = 100 +nstenergy = 100 +; Output frequency and precision for xtc file +nstxtcout = 100 +xtc-precision = 100 + + +; NEIGHBORSEARCHING PARAMETERS +; nblist update frequency +nstlist = 10 +; ns algorithm (simple or grid) +ns_type = grid +; Periodic boundary conditions: xyz (default), no (vacuum) +; or full (infinite systems only) +pbc = xyz +; nblist cut-off +rlist = 0.8 +domain-decomposition = no + +; OPTIONS FOR ELECTROSTATICS AND VDW +; Method for doing electrostatics +coulombtype = reaction-field +rcoulomb-switch = 0 +rcoulomb = 0.8 +; Dielectric constant (DC) for cut-off or DC of reaction field +epsilon-rf = 78.5 +; Method for doing Van der Waals +vdw-type = Cut-off +; cut-off lengths +rvdw-switch = 0 +rvdw = 0.8 +; Apply long range dispersion corrections for Energy and Pressure +DispCorr = No +; Extension of the potential lookup tables beyond the cut-off +table-extension = 1 + +; OPTIONS FOR WEAK COUPLING ALGORITHMS +; Temperature coupling +;Tcoupl = berendsen +; Groups to couple separately +;tc-grps = system +; Time constant (ps) and reference temperature (K) +;tau-t = 0.1 +;ref-t = 310 + +; Pressure coupling +Pcoupl = berendsen +Pcoupltype = semi-isotropic +; Time constant (ps), compressibility (1/bar) and reference P (bar) +tau-p = 1 +compressibility = 4.5e-5 4.5e-5 +ref-p = 1.0 1.0 +; Random seed for Andersen thermostat + andersen_seed = 355616 + + +; GENERATE VELOCITIES FOR STARTUP RUN +gen_vel = yes +gen-temp = 310 +gen-seed = -1 + +; OPTIONS FOR BONDS +constraints = all-bonds +; Type of constraint algorithm +constraint-algorithm = Lincs ;Shake doesn't work for version 4.X +; Use successive overrelaxation to reduce the number of shake iterations +Shake-SOR = no +; Relative tolerance of shake +shake-tol = 1e-04 +; Highest order in the expansion of the constraint coupling matrix +lincs-order = 4 +; Number of iterations in the final step of LINCS. 1 is fine for +; normal simulations, but use 2 to conserve energy in NVE runs. +; For energy minimization with constraints it should be 4 to 8. +lincs-iter = 4 +; Lincs will write a warning to the stderr if in one step a bond +; rotates over more degrees than +lincs-warnangle = 90 +; Convert harmonic bonds to morse potentials +morse = no diff --git a/PNIPAM_example_validation/monomers/UNK_460A12_PolyConf.pdb b/PNIPAM_example_validation/monomers/UNK_460A12_PolyConf.pdb new file mode 100644 index 0000000..55def34 --- /dev/null +++ b/PNIPAM_example_validation/monomers/UNK_460A12_PolyConf.pdb @@ -0,0 +1,68 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 C01 UNK 1 -0.523 1.000 0.000 +ATOM 3 C02 UNK 1 -1.063 1.000 1.431 +ATOM 4 C03 UNK 1 -2.601 1.064 1.541 +ATOM 5 C04 UNK 1 -3.347 -0.068 0.810 +ATOM 6 C05 UNK 1 -3.058 -1.469 1.335 +ATOM 7 C06 UNK 1 -2.989 1.101 3.022 +ATOM 8 O07 UNK 1 -2.296 0.587 3.900 +ATOM 9 N08 UNK 1 -4.174 1.751 3.291 +ATOM 10 C09 UNK 1 -4.703 1.818 4.647 +ATOM 11 C0A UNK 1 -5.506 3.099 4.845 +ATOM 12 C0B UNK 1 -5.551 0.586 4.954 +ATOM 13 H0C UNK 1 1.381 0.953 -1.025 +ATOM 14 H0D UNK 1 1.390 0.135 0.547 +ATOM 15 H0E UNK 1 1.391 1.909 0.468 +ATOM 16 H0F UNK 1 -0.867 0.113 -0.541 +ATOM 17 H0G UNK 1 -0.886 1.882 -0.540 +ATOM 18 H0H UNK 1 -0.648 1.869 1.959 +ATOM 19 H0I UNK 1 -0.678 0.119 1.959 +ATOM 20 H0J UNK 1 -2.920 2.015 1.093 +ATOM 21 H0K UNK 1 -3.101 -0.033 -0.257 +ATOM 22 H0M UNK 1 -4.429 0.104 0.875 +ATOM 23 H0N UNK 1 -1.990 -1.645 1.487 +ATOM 24 H0O UNK 1 -3.417 -2.217 0.620 +ATOM 25 H0P UNK 1 -3.575 -1.642 2.284 +ATOM 26 H0Q UNK 1 -4.762 2.040 2.519 +ATOM 27 H0R UNK 1 -3.856 1.836 5.343 +ATOM 28 H0S UNK 1 -6.366 3.141 4.168 +ATOM 29 H0T UNK 1 -4.884 3.979 4.647 +ATOM 30 H0U UNK 1 -5.876 3.170 5.873 +ATOM 31 H0V UNK 1 -6.418 0.526 4.288 +ATOM 32 H0W UNK 1 -5.914 0.613 5.987 +ATOM 33 H0X UNK 1 -4.970 -0.333 4.823 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 4 5 +CONECT 5 6 +CONECT 4 7 +CONECT 7 8 +CONECT 7 9 +CONECT 9 10 +CONECT 10 11 +CONECT 10 12 +CONECT 1 13 +CONECT 1 14 +CONECT 1 15 +CONECT 2 16 +CONECT 2 17 +CONECT 3 18 +CONECT 3 19 +CONECT 4 20 +CONECT 5 21 +CONECT 5 22 +CONECT 6 23 +CONECT 6 24 +CONECT 6 25 +CONECT 9 26 +CONECT 10 27 +CONECT 11 28 +CONECT 11 29 +CONECT 11 30 +CONECT 12 31 +CONECT 12 32 +CONECT 12 33 +END diff --git a/PNIPAM_example_validation/monomers/UNK_460A12_PolyTop.itp b/PNIPAM_example_validation/monomers/UNK_460A12_PolyTop.itp new file mode 100644 index 0000000..3bc9dd6 --- /dev/null +++ b/PNIPAM_example_validation/monomers/UNK_460A12_PolyTop.itp @@ -0,0 +1,301 @@ +[ atoms ] +; nr type resnr residue atom cgnr charge mass + 1 opls_800 1 UNK C00 1 -0.2389 12.0110 + 2 opls_801 1 UNK C01 1 -0.1779 12.0110 + 3 opls_802 1 UNK C02 1 -0.1480 12.0110 + 4 opls_803 1 UNK C03 1 -0.0740 12.0110 + 5 opls_804 1 UNK C04 1 -0.1639 12.0110 + 6 opls_805 1 UNK C05 1 -0.2400 12.0110 + 7 opls_806 1 UNK C06 1 0.5000 12.0110 + 8 opls_807 1 UNK O07 1 -0.5000 15.9990 + 9 opls_808 1 UNK N08 1 -0.5000 14.0070 + 10 opls_809 1 UNK C09 1 0.1400 12.0110 + 11 opls_810 1 UNK C0A 1 -0.2220 12.0110 + 12 opls_810 1 UNK C0B 1 -0.2220 12.0110 + 13 opls_812 1 UNK H0C 1 0.0828 1.0080 + 14 opls_813 1 UNK H0D 1 0.0828 1.0080 + 15 opls_814 1 UNK H0E 1 0.0828 1.0080 + 16 opls_815 1 UNK H0F 1 0.0871 1.0080 + 17 opls_816 1 UNK H0G 1 0.0871 1.0080 + 18 opls_818 1 UNK H0H 1 0.0740 1.0080 + 19 opls_818 1 UNK H0I 1 0.0740 1.0080 + 20 opls_817 1 UNK H0J 1 0.0740 1.0080 + 21 opls_820 1 UNK H0K 1 0.0888 1.0080 + 22 opls_821 1 UNK H0M 1 0.0888 1.0080 + 23 opls_822 1 UNK H0N 1 0.0886 1.0080 + 24 opls_823 1 UNK H0O 1 0.0886 1.0080 + 25 opls_824 1 UNK H0P 1 0.0886 1.0080 + 26 opls_825 1 UNK H0Q 1 0.3000 1.0080 + 27 opls_817 1 UNK H0R 1 0.0600 1.0080 + 28 opls_817 1 UNK H0S 1 0.0740 1.0080 + 29 opls_817 1 UNK H0T 1 0.0740 1.0080 + 30 opls_817 1 UNK H0U 1 0.0740 1.0080 + 31 opls_817 1 UNK H0V 1 0.0740 1.0080 + 32 opls_817 1 UNK H0W 1 0.0740 1.0080 + 33 opls_817 1 UNK H0X 2 0.0740 1.0080 +[ bonds ] + 2 1 1 0.1529 224262.400 + 3 2 1 0.1529 224262.400 + 4 3 1 0.1529 224262.400 + 5 4 1 0.1529 224262.400 + 6 5 1 0.1529 224262.400 + 7 4 1 0.1522 265265.600 + 8 7 1 0.1229 476976.000 + 9 7 1 0.1335 410032.000 + 10 9 1 0.1449 282001.600 + 11 10 1 0.1529 224262.400 + 12 10 1 0.1529 224262.400 + 13 1 1 0.1090 284512.000 + 14 1 1 0.1090 284512.000 + 15 1 1 0.1090 284512.000 + 16 2 1 0.1090 284512.000 + 17 2 1 0.1090 284512.000 + 18 3 1 0.1090 284512.000 + 19 3 1 0.1090 284512.000 + 20 4 1 0.1090 284512.000 + 21 5 1 0.1090 284512.000 + 22 5 1 0.1090 284512.000 + 23 6 1 0.1090 284512.000 + 24 6 1 0.1090 284512.000 + 25 6 1 0.1090 284512.000 + 26 9 1 0.1010 363171.200 + 27 10 1 0.1090 284512.000 + 28 11 1 0.1090 284512.000 + 29 11 1 0.1090 284512.000 + 30 11 1 0.1090 284512.000 + 31 12 1 0.1090 284512.000 + 32 12 1 0.1090 284512.000 + 33 12 1 0.1090 284512.000 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 1 112.700 488.273 + 2 3 4 1 112.700 488.273 + 3 4 5 1 112.700 488.273 + 4 5 6 1 112.700 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2 7 1 + 3 8 1 + 3 9 1 + 6 7 1 + 5 8 1 + 5 9 1 + 4 10 1 + 3 13 1 + 3 14 1 + 8 10 1 + 7 11 1 + 3 15 1 + 7 12 1 + 1 18 1 + 4 16 1 + 1 19 1 + 4 17 1 + 2 20 1 + 5 18 1 + 5 19 1 + 3 21 1 + 7 18 1 + 3 22 1 + 7 19 1 + 6 20 1 + 4 23 1 + 8 20 1 + 7 21 1 + 4 24 1 + 13 16 1 + 9 20 1 + 7 22 1 + 4 25 1 + 14 16 1 + 13 17 1 + 4 26 1 + 15 16 1 + 14 17 1 + 15 17 1 + 16 18 1 + 8 26 1 + 7 27 1 + 17 18 1 + 16 19 1 + 17 19 1 + 11 26 1 + 9 28 1 + 18 20 1 + 12 26 1 + 9 29 1 + 19 20 1 + 9 30 1 + 12 28 1 + 9 31 1 + 20 21 1 + 12 29 1 + 9 32 1 + 20 22 1 + 12 30 1 + 11 31 1 + 9 33 1 + 11 32 1 + 21 23 1 + 11 33 1 + 22 23 1 + 21 24 1 + 22 24 1 + 21 25 1 + 22 25 1 + 26 27 1 + 27 28 1 + 27 29 1 + 27 30 1 + 27 31 1 + 27 32 1 + 27 33 1 diff --git a/PNIPAM_example_validation/nvt_300.mdp b/PNIPAM_example_validation/nvt_300.mdp new file mode 100644 index 0000000..c607fda --- /dev/null +++ b/PNIPAM_example_validation/nvt_300.mdp @@ -0,0 +1,47 @@ +;First equilibration (NVT) + +title = molecular dynamics +constraints = all-bonds +define = -DPOSRES + +integrator = md +dt = 0.001 +nsteps = 500000 + +nstenergy = 200 +nstlog = 2000 +nstxout-compressed = 10000 + +cutoff-scheme = Verlet +ns_type = grid +nstlist = 10 + +coulombtype = PME +rcoulomb = 1.0 +pme_order = 4 +fourierspacing = 0.12 + +vdwtype = Cut-off +rvdw = 1.0 +DispCorr = EnerPres + +; Berendsen temperature coupling is on in two groups +Tcoupl = v-rescale +tau_t = 0.1 +tc-grps = system +ref_t = 300 + +; Generate velocites is on at 300 K. +gen_vel = yes +gen_temp = 300 +gen_seed = -1 + +pcoupl = no ; no pressure coupling in NVT + +; Periodic boundary conditions +pbc = xyz ; 3-D PBC + +; Type of constraint algorithm +constraint-algorithm = lincs +lincs_iter = 1 ; accuracy of LINCS +lincs_order = 4 ; also related to accuracy diff --git a/PNIPAM_example_validation/polymers/30mer.itp b/PNIPAM_example_validation/polymers/30mer.itp new file mode 100644 index 0000000..7b02164 --- /dev/null +++ b/PNIPAM_example_validation/polymers/30mer.itp @@ -0,0 +1,4796 @@ +;----------------------------TITLE ----------------------------------------------------------------------------------------- +; UNK_460A12 +; +[ atoms ] + 1 opls_800 1 UNK C00 1 -0.238029 12.0110 + 2 opls_801 1 UNK C01 2 -0.177029 12.0110 + 3 opls_802 1 UNK C02 3 -0.147129 12.0110 + 4 opls_803 1 UNK C03 4 -0.073129 12.0110 + 5 opls_806 1 UNK C06 5 0.500871 12.0110 + 6 opls_807 1 UNK O07 6 -0.499129 15.9990 + 7 opls_808 1 UNK N08 7 -0.499129 14.0070 + 8 opls_809 1 UNK C09 8 0.140871 12.0110 + 9 opls_810 1 UNK C0A 9 -0.221129 12.0110 + 10 opls_810 1 UNK C0B 10 -0.221129 12.0110 + 11 opls_812 1 UNK H0C 11 0.083671 1.0080 + 12 opls_813 1 UNK H0D 12 0.083671 1.0080 + 13 opls_814 1 UNK H0E 13 0.083671 1.0080 + 14 opls_815 1 UNK H0F 14 0.087971 1.0080 + 15 opls_816 1 UNK H0G 15 0.087971 1.0080 + 16 opls_818 1 UNK H0H 16 0.074871 1.0080 + 17 opls_818 1 UNK H0I 17 0.074871 1.0080 + 18 opls_817 1 UNK H0J 18 0.074871 1.0080 + 19 opls_825 1 UNK H0Q 19 0.300871 1.0080 + 20 opls_817 1 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b/PNIPAM_example_validation/polymers/30mer.pdb @@ -0,0 +1,1171 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +CRYST1 1.891 25.202 6.487 90.00 90.00 90.00 P 1 1 +ATOM 1 C00 UNK X 1 1.000 1.000 0.000 0.00 1.00 SYST +ATOM 2 C01 UNK X 1 -0.523 1.000 0.000 0.00 1.00 SYST +ATOM 3 C02 UNK X 1 -1.063 1.000 1.431 0.00 1.00 SYST +ATOM 4 C03 UNK X 1 -2.601 1.064 1.541 0.00 1.00 SYST +ATOM 5 C06 UNK X 1 -2.989 1.101 3.022 0.00 1.00 SYST +ATOM 6 O07 UNK X 1 -2.296 0.587 3.900 0.00 1.00 SYST +ATOM 7 N08 UNK X 1 -4.174 1.751 3.291 0.00 1.00 SYST +ATOM 8 C09 UNK X 1 -4.703 1.818 4.647 0.00 1.00 SYST +ATOM 9 C0A UNK X 1 -5.506 3.099 4.845 0.00 1.00 SYST +ATOM 10 C0B UNK X 1 -5.551 0.586 4.954 0.00 1.00 SYST +ATOM 11 H0C UNK X 1 1.381 0.953 -1.025 0.00 1.00 SYST +ATOM 12 H0D UNK X 1 1.390 0.135 0.547 0.00 1.00 SYST +ATOM 13 H0E UNK X 1 1.391 1.909 0.468 0.00 1.00 SYST +ATOM 14 H0F UNK X 1 -0.867 0.113 -0.541 0.00 1.00 SYST +ATOM 15 H0G UNK X 1 -0.886 1.882 -0.540 0.00 1.00 SYST +ATOM 16 H0H UNK X 1 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2 -6.012 -1.907 -3.906 0.00 0.00 SYST +ATOM 35 H0H UNK X 2 -4.124 -0.461 1.479 0.00 0.00 SYST +ATOM 36 H0I UNK X 2 -2.654 -0.901 0.638 0.00 0.00 SYST +ATOM 37 H0J UNK X 2 -4.780 1.109 -0.264 0.00 0.00 SYST +ATOM 38 H0Q UNK X 2 -6.032 0.422 -2.106 0.00 0.00 SYST +ATOM 39 H0R UNK X 2 -6.577 -2.495 -1.925 0.00 0.00 SYST +ATOM 40 H0S UNK X 2 -8.188 -0.269 -3.279 0.00 0.00 SYST +ATOM 41 H0T UNK X 2 -8.518 -0.975 -1.691 0.00 0.00 SYST +ATOM 42 H0U UNK X 2 -8.667 -1.972 -3.149 0.00 0.00 SYST +ATOM 43 H0V UNK X 2 -6.039 -1.033 -4.565 0.00 0.00 SYST +ATOM 44 H0W UNK X 2 -6.560 -2.720 -4.394 0.00 0.00 SYST +ATOM 45 H0X UNK X 2 -4.966 -2.214 -3.807 0.00 0.00 SYST +ATOM 46 C02 UNK X 3 -3.072 0.971 -1.554 0.00 0.00 SYST +ATOM 47 C03 UNK X 3 -3.186 2.502 -1.705 0.00 0.00 SYST +ATOM 48 C06 UNK X 3 -2.219 2.964 -2.798 0.00 0.00 SYST +ATOM 49 O07 UNK X 3 -1.177 2.363 -3.056 0.00 0.00 SYST +ATOM 50 N08 UNK X 3 -2.607 4.106 -3.466 0.00 0.00 SYST +ATOM 51 C09 UNK X 3 -1.761 4.699 -4.493 0.00 0.00 SYST +ATOM 52 C0A UNK X 3 -2.612 5.406 -5.543 0.00 0.00 SYST +ATOM 53 C0B UNK X 3 -0.751 5.659 -3.869 0.00 0.00 SYST +ATOM 54 H0H UNK X 3 -3.284 0.516 -2.531 0.00 0.00 SYST +ATOM 55 H0I UNK X 3 -2.041 0.686 -1.311 0.00 0.00 SYST +ATOM 56 H0J UNK X 3 -4.205 2.719 -2.053 0.00 0.00 SYST +ATOM 57 H0Q UNK X 3 -3.406 4.627 -3.125 0.00 0.00 SYST +ATOM 58 H0R UNK X 3 -1.210 3.892 -4.989 0.00 0.00 SYST +ATOM 59 H0S UNK X 3 -3.194 6.223 -5.103 0.00 0.00 SYST +ATOM 60 H0T UNK X 3 -3.317 4.706 -6.004 0.00 0.00 SYST +ATOM 61 H0U UNK X 3 -1.982 5.824 -6.336 0.00 0.00 SYST +ATOM 62 H0V UNK X 3 -1.254 6.491 -3.365 0.00 0.00 SYST +ATOM 63 H0W UNK X 3 -0.086 6.073 -4.634 0.00 0.00 SYST +ATOM 64 H0X UNK X 3 -0.133 5.147 -3.123 0.00 0.00 SYST +ATOM 65 C02 UNK X 4 -2.960 3.297 -0.405 0.00 0.00 SYST +ATOM 66 C03 UNK X 4 -4.243 3.865 0.237 0.00 0.00 SYST +ATOM 67 C06 UNK X 4 -3.859 4.661 1.487 0.00 0.00 SYST +ATOM 68 O07 UNK X 4 -2.860 4.399 2.156 0.00 0.00 SYST +ATOM 69 N08 UNK X 4 -4.722 5.688 1.804 0.00 0.00 SYST +ATOM 70 C09 UNK X 4 -4.519 6.498 2.998 0.00 0.00 SYST +ATOM 71 C0A UNK X 4 -5.045 7.912 2.781 0.00 0.00 SYST +ATOM 72 C0B UNK X 4 -5.185 5.845 4.208 0.00 0.00 SYST +ATOM 73 H0H UNK X 4 -2.288 4.137 -0.624 0.00 0.00 SYST +ATOM 74 H0I UNK X 4 -2.421 2.664 0.312 0.00 0.00 SYST +ATOM 75 H0J UNK X 4 -4.681 4.571 -0.482 0.00 0.00 SYST +ATOM 76 H0Q UNK X 4 -5.592 5.774 1.293 0.00 0.00 SYST +ATOM 77 H0R UNK X 4 -3.442 6.560 3.189 0.00 0.00 SYST +ATOM 78 H0S UNK X 4 -6.121 7.913 2.577 0.00 0.00 SYST +ATOM 79 H0T UNK X 4 -4.545 8.383 1.926 0.00 0.00 SYST +ATOM 80 H0U UNK X 4 -4.863 8.534 3.664 0.00 0.00 SYST +ATOM 81 H0V UNK X 4 -6.268 5.766 4.069 0.00 0.00 SYST +ATOM 82 H0W UNK X 4 -4.997 6.430 5.115 0.00 0.00 SYST +ATOM 83 H0X UNK X 4 -4.798 4.834 4.370 0.00 0.00 SYST +ATOM 84 C02 UNK X 5 -5.318 2.813 0.569 0.00 0.00 SYST +ATOM 85 C03 UNK X 5 -6.524 2.796 -0.394 0.00 0.00 SYST +ATOM 86 C06 UNK X 5 -7.523 1.738 0.084 0.00 0.00 SYST +ATOM 87 O07 UNK X 5 -7.175 0.735 0.707 0.00 0.00 SYST +ATOM 88 N08 UNK X 5 -8.837 1.996 -0.241 0.00 0.00 SYST +ATOM 89 C09 UNK X 5 -9.894 1.052 0.096 0.00 0.00 SYST +ATOM 90 C0A UNK X 5 -11.208 1.786 0.339 0.00 0.00 SYST +ATOM 91 C0B UNK X 5 -10.047 0.003 -1.003 0.00 0.00 SYST +ATOM 92 H0H UNK X 5 -5.694 3.008 1.582 0.00 0.00 SYST +ATOM 93 H0I UNK X 5 -4.849 1.822 0.611 0.00 0.00 SYST +ATOM 94 H0J UNK X 5 -7.018 3.774 -0.314 0.00 0.00 SYST +ATOM 95 H0Q UNK X 5 -9.046 2.768 -0.863 0.00 0.00 SYST +ATOM 96 H0R UNK X 5 -9.612 0.541 1.024 0.00 0.00 SYST +ATOM 97 H0S UNK X 5 -11.538 2.323 -0.556 0.00 0.00 SYST +ATOM 98 H0T UNK X 5 -11.097 2.519 1.145 0.00 0.00 SYST +ATOM 99 H0U UNK X 5 -11.997 1.083 0.627 0.00 0.00 SYST +ATOM 100 H0V UNK X 5 -10.337 0.463 -1.953 0.00 0.00 SYST +ATOM 101 H0W UNK X 5 -10.811 -0.733 -0.732 0.00 0.00 SYST +ATOM 102 H0X UNK X 5 -9.105 -0.532 -1.169 0.00 0.00 SYST +ATOM 103 C02 UNK X 6 -6.164 2.576 -1.875 0.00 0.00 SYST +ATOM 104 C03 UNK X 6 -6.244 3.842 -2.754 0.00 0.00 SYST +ATOM 105 C06 UNK X 6 -5.904 3.463 -4.198 0.00 0.00 SYST +ATOM 106 O07 UNK X 6 -5.157 2.524 -4.477 0.00 0.00 SYST +ATOM 107 N08 UNK X 6 -6.497 4.255 -5.157 0.00 0.00 SYST +ATOM 108 C09 UNK X 6 -6.223 4.053 -6.574 0.00 0.00 SYST +ATOM 109 C0A UNK X 6 -7.431 4.451 -7.414 0.00 0.00 SYST +ATOM 110 C0B UNK X 6 -4.980 4.832 -6.997 0.00 0.00 SYST +ATOM 111 H0H UNK X 6 -6.852 1.828 -2.293 0.00 0.00 SYST +ATOM 112 H0I UNK X 6 -5.164 2.129 -1.938 0.00 0.00 SYST +ATOM 113 H0J UNK X 6 -7.288 4.183 -2.740 0.00 0.00 SYST +ATOM 114 H0Q UNK X 6 -6.995 5.087 -4.867 0.00 0.00 SYST +ATOM 115 H0R UNK X 6 -6.032 2.985 -6.735 0.00 0.00 SYST +ATOM 116 H0S UNK X 6 -7.675 5.511 -7.288 0.00 0.00 SYST +ATOM 117 H0T UNK X 6 -8.313 3.870 -7.122 0.00 0.00 SYST +ATOM 118 H0U UNK X 6 -7.242 4.267 -8.477 0.00 0.00 SYST +ATOM 119 H0V UNK X 6 -5.122 5.909 -6.862 0.00 0.00 SYST +ATOM 120 H0W UNK X 6 -4.747 4.647 -8.051 0.00 0.00 SYST +ATOM 121 H0X UNK X 6 -4.110 4.537 -6.401 0.00 0.00 SYST +ATOM 122 C02 UNK X 7 -5.366 5.014 -2.277 0.00 0.00 SYST +ATOM 123 C03 UNK X 7 -6.138 6.165 -1.598 0.00 0.00 SYST +ATOM 124 C06 UNK X 7 -5.146 7.269 -1.220 0.00 0.00 SYST +ATOM 125 O07 UNK X 7 -3.966 7.037 -0.960 0.00 0.00 SYST +ATOM 126 N08 UNK X 7 -5.681 8.539 -1.191 0.00 0.00 SYST +ATOM 127 C09 UNK X 7 -4.875 9.685 -0.792 0.00 0.00 SYST +ATOM 128 C0A UNK X 7 -5.352 10.947 -1.502 0.00 0.00 SYST +ATOM 129 C0B UNK X 7 -4.906 9.863 0.724 0.00 0.00 SYST +ATOM 130 H0H UNK X 7 -4.835 5.427 -3.146 0.00 0.00 SYST +ATOM 131 H0I UNK X 7 -4.587 4.629 -1.608 0.00 0.00 SYST +ATOM 132 H0J UNK X 7 -6.825 6.582 -2.346 0.00 0.00 SYST +ATOM 133 H0Q UNK X 7 -6.683 8.652 -1.287 0.00 0.00 SYST +ATOM 134 H0R UNK X 7 -3.838 9.495 -1.096 0.00 0.00 SYST +ATOM 135 H0S UNK X 7 -6.389 11.185 -1.242 0.00 0.00 SYST +ATOM 136 H0T UNK X 7 -5.303 10.821 -2.589 0.00 0.00 SYST +ATOM 137 H0U UNK X 7 -4.727 11.804 -1.232 0.00 0.00 SYST +ATOM 138 H0V UNK X 7 -5.923 10.063 1.078 0.00 0.00 SYST +ATOM 139 H0W UNK X 7 -4.266 10.697 1.030 0.00 0.00 SYST +ATOM 140 H0X UNK X 7 -4.552 8.960 1.233 0.00 0.00 SYST +ATOM 141 C02 UNK X 8 -6.978 5.745 -0.377 0.00 0.00 SYST +ATOM 142 C03 UNK X 8 -8.498 5.676 -0.632 0.00 0.00 SYST +ATOM 143 C06 UNK X 8 -9.201 5.291 0.673 0.00 0.00 SYST +ATOM 144 O07 UNK X 8 -8.656 4.608 1.541 0.00 0.00 SYST +ATOM 145 N08 UNK X 8 -10.488 5.766 0.796 0.00 0.00 SYST +ATOM 146 C09 UNK X 8 -11.304 5.434 1.957 0.00 0.00 SYST +ATOM 147 C0A UNK X 8 -12.286 6.560 2.260 0.00 0.00 SYST +ATOM 148 C0B UNK X 8 -12.035 4.111 1.739 0.00 0.00 SYST +ATOM 149 H0H UNK X 8 -6.801 6.467 0.431 0.00 0.00 SYST +ATOM 150 H0I UNK X 8 -6.608 4.782 -0.002 0.00 0.00 SYST +ATOM 151 H0J UNK X 8 -8.830 6.688 -0.898 0.00 0.00 SYST +ATOM 152 H0Q UNK X 8 -10.926 6.211 -0.001 0.00 0.00 SYST +ATOM 153 H0R UNK X 8 -10.638 5.321 2.821 0.00 0.00 SYST +ATOM 154 H0S UNK X 8 -12.977 6.724 1.426 0.00 0.00 SYST +ATOM 155 H0T UNK X 8 -11.753 7.500 2.440 0.00 0.00 SYST +ATOM 156 H0U UNK X 8 -12.877 6.330 3.153 0.00 0.00 SYST +ATOM 157 H0V UNK X 8 -12.722 4.174 0.888 0.00 0.00 SYST +ATOM 158 H0W UNK X 8 -12.615 3.838 2.627 0.00 0.00 SYST +ATOM 159 H0X UNK X 8 -11.328 3.301 1.533 0.00 0.00 SYST +ATOM 160 C02 UNK X 9 -8.918 4.733 -1.775 0.00 0.00 SYST +ATOM 161 C03 UNK X 9 -9.337 5.445 -3.079 0.00 0.00 SYST +ATOM 162 C06 UNK X 9 -9.766 4.390 -4.102 0.00 0.00 SYST +ATOM 163 O07 UNK X 9 -9.308 3.247 -4.105 0.00 0.00 SYST +ATOM 164 N08 UNK X 9 -10.701 4.822 -5.018 0.00 0.00 SYST +ATOM 165 C09 UNK X 9 -11.163 3.948 -6.089 0.00 0.00 SYST +ATOM 166 C0A UNK X 9 -12.601 4.284 -6.470 0.00 0.00 SYST +ATOM 167 C0B UNK X 9 -10.237 4.047 -7.299 0.00 0.00 SYST +ATOM 168 H0H UNK X 9 -9.766 4.126 -1.432 0.00 0.00 SYST +ATOM 169 H0I UNK X 9 -8.104 4.024 -1.972 0.00 0.00 SYST +ATOM 170 H0J UNK X 9 -10.220 6.056 -2.846 0.00 0.00 SYST +ATOM 171 H0Q UNK X 9 -10.943 5.805 -5.046 0.00 0.00 SYST +ATOM 172 H0R UNK X 9 -11.140 2.916 -5.720 0.00 0.00 SYST +ATOM 173 H0S UNK X 9 -12.687 5.311 -6.840 0.00 0.00 SYST +ATOM 174 H0T UNK X 9 -13.262 4.187 -5.602 0.00 0.00 SYST +ATOM 175 H0U UNK X 9 -12.964 3.607 -7.250 0.00 0.00 SYST +ATOM 176 H0V UNK X 9 -10.230 5.061 -7.711 0.00 0.00 SYST +ATOM 177 H0W UNK X 9 -10.558 3.359 -8.089 0.00 0.00 SYST +ATOM 178 H0X UNK X 9 -9.207 3.794 -7.027 0.00 0.00 SYST +ATOM 179 C02 UNK X 10 -8.268 6.380 -3.675 0.00 0.00 SYST +ATOM 180 C03 UNK X 10 -8.540 7.885 -3.471 0.00 0.00 SYST +ATOM 181 C06 UNK X 10 -7.425 8.685 -4.150 0.00 0.00 SYST +ATOM 182 O07 UNK X 10 -6.283 8.244 -4.286 0.00 0.00 SYST +ATOM 183 N08 UNK X 10 -7.799 9.935 -4.593 0.00 0.00 SYST +ATOM 184 C09 UNK X 10 -6.833 10.836 -5.207 0.00 0.00 SYST +ATOM 185 C0A UNK X 10 -7.517 11.739 -6.227 0.00 0.00 SYST +ATOM 186 C0B UNK X 10 -6.112 11.658 -4.142 0.00 0.00 SYST +ATOM 187 H0H UNK X 10 -8.203 6.189 -4.755 0.00 0.00 SYST +ATOM 188 H0I UNK X 10 -7.287 6.110 -3.265 0.00 0.00 SYST +ATOM 189 H0J UNK X 10 -9.478 8.120 -3.993 0.00 0.00 SYST +ATOM 190 H0Q UNK X 10 -8.713 10.293 -4.340 0.00 0.00 SYST +ATOM 191 H0R UNK X 10 -6.088 10.228 -5.735 0.00 0.00 SYST +ATOM 192 H0S UNK X 10 -8.280 12.369 -5.757 0.00 0.00 SYST +ATOM 193 H0T UNK X 10 -8.010 11.142 -7.002 0.00 0.00 SYST +ATOM 194 H0U UNK X 10 -6.788 12.393 -6.717 0.00 0.00 SYST +ATOM 195 H0V UNK X 10 -6.814 12.291 -3.588 0.00 0.00 SYST +ATOM 196 H0W UNK X 10 -5.354 12.304 -4.597 0.00 0.00 SYST +ATOM 197 H0X UNK X 10 -5.611 11.008 -3.416 0.00 0.00 SYST +ATOM 198 C02 UNK X 11 -8.705 8.317 -2.002 0.00 0.00 SYST +ATOM 199 C03 UNK X 11 -10.158 8.608 -1.573 0.00 0.00 SYST +ATOM 200 C06 UNK X 11 -10.160 9.066 -0.111 0.00 0.00 SYST +ATOM 201 O07 UNK X 11 -9.305 8.701 0.696 0.00 0.00 SYST +ATOM 202 N08 UNK X 11 -11.193 9.912 0.226 0.00 0.00 SYST +ATOM 203 C09 UNK X 11 -11.360 10.385 1.594 0.00 0.00 SYST +ATOM 204 C0A UNK X 11 -12.000 11.769 1.607 0.00 0.00 SYST +ATOM 205 C0B UNK X 11 -12.185 9.392 2.409 0.00 0.00 SYST +ATOM 206 H0H UNK X 11 -8.114 9.229 -1.840 0.00 0.00 SYST +ATOM 207 H0I UNK X 11 -8.259 7.554 -1.352 0.00 0.00 SYST +ATOM 208 H0J UNK X 11 -10.515 9.450 -2.182 0.00 0.00 SYST +ATOM 209 H0Q UNK X 11 -11.935 10.073 -0.444 0.00 0.00 SYST +ATOM 210 H0R UNK X 11 -10.367 10.465 2.051 0.00 0.00 SYST +ATOM 211 H0S UNK X 11 -12.998 11.753 1.155 0.00 0.00 SYST +ATOM 212 H0T UNK X 11 -11.391 12.482 1.041 0.00 0.00 SYST +ATOM 213 H0U UNK X 11 -12.096 12.143 2.632 0.00 0.00 SYST +ATOM 214 H0V UNK X 11 -13.193 9.281 1.997 0.00 0.00 SYST +ATOM 215 H0W UNK X 11 -12.275 9.724 3.449 0.00 0.00 SYST +ATOM 216 H0X UNK X 11 -11.718 8.401 2.409 0.00 0.00 SYST +ATOM 217 C02 UNK X 12 -11.137 7.437 -1.779 0.00 0.00 SYST +ATOM 218 C03 UNK X 12 -12.093 7.598 -2.980 0.00 0.00 SYST +ATOM 219 C06 UNK X 12 -13.029 6.387 -3.032 0.00 0.00 SYST +ATOM 220 O07 UNK X 12 -12.701 5.280 -2.607 0.00 0.00 SYST +ATOM 221 N08 UNK X 12 -14.263 6.636 -3.594 0.00 0.00 SYST +ATOM 222 C09 UNK X 12 -15.240 5.569 -3.764 0.00 0.00 SYST +ATOM 223 C0A UNK X 12 -16.658 6.123 -3.676 0.00 0.00 SYST +ATOM 224 C0B UNK X 12 -15.016 4.843 -5.089 0.00 0.00 SYST +ATOM 225 H0H UNK X 12 -11.747 7.330 -0.872 0.00 0.00 SYST +ATOM 226 H0I UNK X 12 -10.567 6.505 -1.866 0.00 0.00 SYST +ATOM 227 H0J UNK X 12 -12.712 8.485 -2.787 0.00 0.00 SYST +ATOM 228 H0Q UNK X 12 -14.428 7.530 -4.040 0.00 0.00 SYST +ATOM 229 H0R UNK X 12 -15.104 4.849 -2.949 0.00 0.00 SYST +ATOM 230 H0S UNK X 12 -16.851 6.857 -4.466 0.00 0.00 SYST +ATOM 231 H0T UNK X 12 -16.819 6.621 -2.714 0.00 0.00 SYST +ATOM 232 H0U UNK X 12 -17.395 5.318 -3.769 0.00 0.00 SYST +ATOM 233 H0V UNK X 12 -15.148 5.520 -5.939 0.00 0.00 SYST +ATOM 234 H0W UNK X 12 -15.721 4.012 -5.199 0.00 0.00 SYST +ATOM 235 H0X UNK X 12 -14.001 4.435 -5.146 0.00 0.00 SYST +ATOM 236 C02 UNK X 13 -11.394 7.806 -4.337 0.00 0.00 SYST +ATOM 237 C03 UNK X 13 -11.441 9.252 -4.873 0.00 0.00 SYST +ATOM 238 C06 UNK X 13 -10.749 9.295 -6.239 0.00 0.00 SYST +ATOM 239 O07 UNK X 13 -9.847 8.516 -6.548 0.00 0.00 SYST +ATOM 240 N08 UNK X 13 -11.215 10.274 -7.090 0.00 0.00 SYST +ATOM 241 C09 UNK X 13 -10.616 10.475 -8.403 0.00 0.00 SYST +ATOM 242 C0A UNK X 13 -11.652 11.001 -9.389 0.00 0.00 SYST +ATOM 243 C0B UNK X 13 -9.419 11.418 -8.308 0.00 0.00 SYST +ATOM 244 H0H UNK X 13 -11.874 7.153 -5.078 0.00 0.00 SYST +ATOM 245 H0I UNK X 13 -10.356 7.458 -4.261 0.00 0.00 SYST +ATOM 246 H0J UNK X 13 -12.497 9.507 -5.031 0.00 0.00 SYST +ATOM 247 H0Q UNK X 13 -11.866 10.963 -6.736 0.00 0.00 SYST +ATOM 248 H0R UNK X 13 -10.261 9.504 -8.768 0.00 0.00 SYST +ATOM 249 H0S UNK X 13 -12.050 11.971 -9.071 0.00 0.00 SYST +ATOM 250 H0T UNK X 13 -12.496 10.307 -9.470 0.00 0.00 SYST +ATOM 251 H0U UNK X 13 -11.215 11.121 -10.385 0.00 0.00 SYST +ATOM 252 H0V UNK X 13 -9.723 12.409 -7.953 0.00 0.00 SYST +ATOM 253 H0W UNK X 13 -8.941 11.537 -9.286 0.00 0.00 SYST +ATOM 254 H0X UNK X 13 -8.670 11.033 -7.609 0.00 0.00 SYST +ATOM 255 C02 UNK X 14 -10.843 10.310 -3.926 0.00 0.00 SYST +ATOM 256 C03 UNK X 14 -11.884 11.184 -3.195 0.00 0.00 SYST +ATOM 257 C06 UNK X 14 -11.146 12.210 -2.330 0.00 0.00 SYST +ATOM 258 O07 UNK X 14 -10.031 11.996 -1.856 0.00 0.00 SYST +ATOM 259 N08 UNK X 14 -11.832 13.388 -2.124 0.00 0.00 SYST +ATOM 260 C09 UNK X 14 -11.283 14.437 -1.274 0.00 0.00 SYST +ATOM 261 C0A UNK X 14 -11.750 15.809 -1.749 0.00 0.00 SYST +ATOM 262 C0B UNK X 14 -11.666 14.202 0.185 0.00 0.00 SYST +ATOM 263 H0H UNK X 14 -10.193 10.973 -4.512 0.00 0.00 SYST +ATOM 264 H0I UNK X 14 -10.186 9.812 -3.202 0.00 0.00 SYST +ATOM 265 H0J UNK X 14 -12.439 11.739 -3.963 0.00 0.00 SYST +ATOM 266 H0Q UNK X 14 -12.794 13.457 -2.430 0.00 0.00 SYST +ATOM 267 H0R UNK X 14 -10.190 14.403 -1.353 0.00 0.00 SYST +ATOM 268 H0S UNK X 14 -12.841 15.899 -1.699 0.00 0.00 SYST +ATOM 269 H0T UNK X 14 -11.450 15.980 -2.788 0.00 0.00 SYST +ATOM 270 H0U UNK X 14 -11.312 16.602 -1.134 0.00 0.00 SYST +ATOM 271 H0V UNK X 14 -12.752 14.233 0.319 0.00 0.00 SYST +ATOM 272 H0W UNK X 14 -11.219 14.965 0.831 0.00 0.00 SYST +ATOM 273 H0X UNK X 14 -11.320 13.221 0.529 0.00 0.00 SYST +ATOM 274 C02 UNK X 15 -12.909 10.399 -2.356 0.00 0.00 SYST +ATOM 275 C03 UNK X 15 -14.316 10.300 -2.981 0.00 0.00 SYST +ATOM 276 C06 UNK X 15 -15.232 9.536 -2.021 0.00 0.00 SYST +ATOM 277 O07 UNK X 15 -14.807 8.684 -1.240 0.00 0.00 SYST +ATOM 278 N08 UNK X 15 -16.565 9.875 -2.102 0.00 0.00 SYST +ATOM 279 C09 UNK X 15 -17.565 9.193 -1.291 0.00 0.00 SYST +ATOM 280 C0A UNK X 15 -18.724 10.130 -0.971 0.00 0.00 SYST +ATOM 281 C0B UNK X 15 -18.057 7.931 -1.996 0.00 0.00 SYST +ATOM 282 H0H UNK X 15 -13.006 10.890 -1.378 0.00 0.00 SYST +ATOM 283 H0I UNK X 15 -12.511 9.398 -2.149 0.00 0.00 SYST +ATOM 284 H0J UNK X 15 -14.708 11.324 -3.065 0.00 0.00 SYST +ATOM 285 H0Q UNK X 15 -16.871 10.487 -2.849 0.00 0.00 SYST +ATOM 286 H0R UNK X 15 -17.094 8.898 -0.346 0.00 0.00 SYST +ATOM 287 H0S UNK X 15 -19.231 10.465 -1.883 0.00 0.00 SYST +ATOM 288 H0T UNK X 15 -18.366 11.021 -0.444 0.00 0.00 SYST +ATOM 289 H0U UNK X 15 -19.461 9.632 -0.333 0.00 0.00 SYST +ATOM 290 H0V UNK X 15 -18.545 8.173 -2.947 0.00 0.00 SYST +ATOM 291 H0W UNK X 15 -18.777 7.393 -1.370 0.00 0.00 SYST +ATOM 292 H0X UNK X 15 -17.226 7.253 -2.215 0.00 0.00 SYST +ATOM 293 C02 UNK X 16 -14.354 9.671 -4.387 0.00 0.00 SYST +ATOM 294 C03 UNK X 16 -14.567 10.676 -5.539 0.00 0.00 SYST +ATOM 295 C06 UNK X 16 -14.625 9.906 -6.861 0.00 0.00 SYST +ATOM 296 O07 UNK X 16 -14.037 8.838 -7.031 0.00 0.00 SYST +ATOM 297 N08 UNK X 16 -15.385 10.504 -7.843 0.00 0.00 SYST +ATOM 298 C09 UNK X 16 -15.489 9.919 -9.173 0.00 0.00 SYST +ATOM 299 C0A UNK X 16 -16.840 10.249 -9.799 0.00 0.00 SYST +ATOM 300 C0B UNK X 16 -14.342 10.397 -10.061 0.00 0.00 SYST +ATOM 301 H0H UNK X 16 -15.173 8.940 -4.418 0.00 0.00 SYST +ATOM 302 H0I UNK X 16 -13.434 9.096 -4.546 0.00 0.00 SYST +ATOM 303 H0J UNK X 16 -15.549 11.143 -5.386 0.00 0.00 SYST +ATOM 304 H0Q UNK X 16 -15.738 11.440 -7.689 0.00 0.00 SYST +ATOM 305 H0R UNK X 16 -15.417 8.830 -9.074 0.00 0.00 SYST +ATOM 306 H0S UNK X 16 -16.973 11.330 -9.917 0.00 0.00 SYST +ATOM 307 H0T UNK X 16 -17.657 9.881 -9.168 0.00 0.00 SYST +ATOM 308 H0U UNK X 16 -16.936 9.782 -10.784 0.00 0.00 SYST +ATOM 309 H0V UNK X 16 -14.374 11.483 -10.199 0.00 0.00 SYST +ATOM 310 H0W UNK X 16 -14.393 9.925 -11.048 0.00 0.00 SYST +ATOM 311 H0X UNK X 16 -13.372 10.150 -9.617 0.00 0.00 SYST +ATOM 312 C02 UNK X 17 -13.521 11.804 -5.611 0.00 0.00 SYST +ATOM 313 C03 UNK X 17 -14.019 13.180 -5.119 0.00 0.00 SYST +ATOM 314 C06 UNK X 17 -12.893 14.203 -5.290 0.00 0.00 SYST +ATOM 315 O07 UNK X 17 -11.703 13.890 -5.248 0.00 0.00 SYST +ATOM 316 N08 UNK X 17 -13.318 15.499 -5.492 0.00 0.00 SYST +ATOM 317 C09 UNK X 17 -12.363 16.592 -5.615 0.00 0.00 SYST +ATOM 318 C0A UNK X 17 -12.917 17.688 -6.519 0.00 0.00 SYST +ATOM 319 C0B UNK X 17 -12.002 17.146 -4.239 0.00 0.00 SYST +ATOM 320 H0H UNK X 17 -13.199 11.913 -6.655 0.00 0.00 SYST +ATOM 321 H0I UNK X 17 -12.626 11.500 -5.054 0.00 0.00 SYST +ATOM 322 H0J UNK X 17 -14.843 13.482 -5.780 0.00 0.00 SYST +ATOM 323 H0Q UNK X 17 -14.302 15.715 -5.390 0.00 0.00 SYST +ATOM 324 H0R UNK X 17 -11.450 16.197 -6.078 0.00 0.00 SYST +ATOM 325 H0S UNK X 17 -13.837 18.117 -6.109 0.00 0.00 SYST +ATOM 326 H0T UNK X 17 -13.150 17.288 -7.512 0.00 0.00 SYST +ATOM 327 H0U UNK X 17 -12.188 18.495 -6.641 0.00 0.00 SYST +ATOM 328 H0V UNK X 17 -12.881 17.561 -3.736 0.00 0.00 SYST +ATOM 329 H0W UNK X 17 -11.251 17.939 -4.325 0.00 0.00 SYST +ATOM 330 H0X UNK X 17 -11.592 16.361 -3.594 0.00 0.00 SYST +ATOM 331 C02 UNK X 18 -14.553 13.193 -3.674 0.00 0.00 SYST +ATOM 332 C03 UNK X 18 -16.090 13.262 -3.554 0.00 0.00 SYST +ATOM 333 C06 UNK X 18 -16.467 13.312 -2.071 0.00 0.00 SYST +ATOM 334 O07 UNK X 18 -15.769 12.803 -1.193 0.00 0.00 SYST +ATOM 335 N08 UNK X 18 -17.648 13.967 -1.798 0.00 0.00 SYST +ATOM 336 C09 UNK X 18 -18.167 14.047 -0.439 0.00 0.00 SYST +ATOM 337 C0A UNK X 18 -18.965 15.332 -0.246 0.00 0.00 SYST +ATOM 338 C0B UNK X 18 -19.017 12.820 -0.116 0.00 0.00 SYST +ATOM 339 H0H UNK X 18 -14.132 14.064 -3.156 0.00 0.00 SYST +ATOM 340 H0I UNK X 18 -14.167 12.315 -3.142 0.00 0.00 SYST +ATOM 341 H0J UNK X 18 -16.409 14.210 -4.007 0.00 0.00 SYST +ATOM 342 H0Q UNK X 18 -18.241 14.252 -2.568 0.00 0.00 SYST +ATOM 343 H0R UNK X 18 -17.315 14.068 0.251 0.00 0.00 SYST +ATOM 344 H0S UNK X 18 -19.830 15.371 -0.917 0.00 0.00 SYST +ATOM 345 H0T UNK X 18 -18.342 16.208 -0.455 0.00 0.00 SYST +ATOM 346 H0U UNK X 18 -19.328 15.412 0.784 0.00 0.00 SYST +ATOM 347 H0V UNK X 18 -19.889 12.757 -0.776 0.00 0.00 SYST +ATOM 348 H0W UNK X 18 -19.372 12.856 0.919 0.00 0.00 SYST +ATOM 349 H0X UNK X 18 -18.440 11.898 -0.244 0.00 0.00 SYST +ATOM 350 C02 UNK X 19 -16.844 12.127 -4.271 0.00 0.00 SYST +ATOM 351 C03 UNK X 19 -17.528 12.539 -5.591 0.00 0.00 SYST +ATOM 352 C06 UNK X 19 -18.270 11.326 -6.163 0.00 0.00 SYST +ATOM 353 O07 UNK X 19 -17.904 10.169 -5.954 0.00 0.00 SYST +ATOM 354 N08 UNK X 19 -19.373 11.634 -6.929 0.00 0.00 SYST +ATOM 355 C09 UNK X 19 -20.146 10.589 -7.587 0.00 0.00 SYST +ATOM 356 C0A UNK X 19 -21.607 11.005 -7.714 0.00 0.00 SYST +ATOM 357 C0B UNK X 19 -19.548 10.259 -8.953 0.00 0.00 SYST +ATOM 358 H0H UNK X 19 -17.618 11.741 -3.593 0.00 0.00 SYST +ATOM 359 H0I UNK X 19 -16.155 11.291 -4.441 0.00 0.00 SYST +ATOM 360 H0J UNK X 19 -18.282 13.299 -5.344 0.00 0.00 SYST +ATOM 361 H0Q UNK X 19 -19.548 12.602 -7.171 0.00 0.00 SYST +ATOM 362 H0R UNK X 19 -20.101 9.688 -6.964 0.00 0.00 SYST +ATOM 363 H0S UNK X 19 -21.715 11.908 -8.324 0.00 0.00 SYST +ATOM 364 H0T UNK X 19 -22.035 11.216 -6.728 0.00 0.00 SYST +ATOM 365 H0U UNK X 19 -22.198 10.207 -8.177 0.00 0.00 SYST +ATOM 366 H0V UNK X 19 -19.577 11.128 -9.618 0.00 0.00 SYST +ATOM 367 H0W UNK X 19 -20.102 9.443 -9.431 0.00 0.00 SYST +ATOM 368 H0X UNK X 19 -18.502 9.949 -8.859 0.00 0.00 SYST +ATOM 369 C02 UNK X 20 -16.583 13.146 -6.645 0.00 0.00 SYST +ATOM 370 C03 UNK X 20 -16.694 14.676 -6.807 0.00 0.00 SYST +ATOM 371 C06 UNK X 20 -15.733 15.127 -7.911 0.00 0.00 SYST +ATOM 372 O07 UNK X 20 -14.694 14.520 -8.171 0.00 0.00 SYST +ATOM 373 N08 UNK X 20 -16.122 16.265 -8.584 0.00 0.00 SYST +ATOM 374 C09 UNK X 20 -15.282 16.848 -9.622 0.00 0.00 SYST +ATOM 375 C0A UNK X 20 -16.138 17.549 -10.672 0.00 0.00 SYST +ATOM 376 C0B UNK X 20 -14.265 17.809 -9.013 0.00 0.00 SYST +ATOM 377 H0H UNK X 20 -16.803 12.684 -7.617 0.00 0.00 SYST +ATOM 378 H0I UNK X 20 -15.551 12.860 -6.406 0.00 0.00 SYST +ATOM 379 H0J UNK X 20 -17.715 14.894 -7.150 0.00 0.00 SYST +ATOM 380 H0Q UNK X 20 -16.917 16.791 -8.242 0.00 0.00 SYST +ATOM 381 H0R UNK X 20 -14.736 16.035 -10.116 0.00 0.00 SYST +ATOM 382 H0S UNK X 20 -16.715 18.370 -10.234 0.00 0.00 SYST +ATOM 383 H0T UNK X 20 -16.849 16.847 -11.122 0.00 0.00 SYST +ATOM 384 H0U UNK X 20 -15.513 17.958 -11.472 0.00 0.00 SYST +ATOM 385 H0V UNK X 20 -14.762 18.646 -8.512 0.00 0.00 SYST +ATOM 386 H0W UNK X 20 -13.604 18.215 -9.786 0.00 0.00 SYST +ATOM 387 H0X UNK X 20 -13.643 17.301 -8.268 0.00 0.00 SYST +ATOM 388 C02 UNK X 21 -16.456 15.480 -5.515 0.00 0.00 SYST +ATOM 389 C03 UNK X 21 -17.733 16.058 -4.869 0.00 0.00 SYST +ATOM 390 C06 UNK X 21 -17.338 16.862 -3.627 0.00 0.00 SYST +ATOM 391 O07 UNK X 21 -16.334 16.603 -2.963 0.00 0.00 SYST +ATOM 392 N08 UNK X 21 -18.195 17.894 -3.313 0.00 0.00 SYST +ATOM 393 C09 UNK X 21 -17.982 18.713 -2.126 0.00 0.00 SYST +ATOM 394 C0A UNK X 21 -18.505 20.127 -2.351 0.00 0.00 SYST +ATOM 395 C0B UNK X 21 -18.640 18.072 -0.907 0.00 0.00 SYST +ATOM 396 H0H UNK X 21 -15.783 16.317 -5.745 0.00 0.00 SYST +ATOM 397 H0I UNK X 21 -15.914 14.852 -4.797 0.00 0.00 SYST +ATOM 398 H0J UNK X 21 -18.174 16.760 -5.590 0.00 0.00 SYST +ATOM 399 H0Q UNK X 21 -19.068 17.979 -3.818 0.00 0.00 SYST +ATOM 400 H0R UNK X 21 -16.902 18.774 -1.943 0.00 0.00 SYST +ATOM 401 H0S UNK X 21 -19.582 20.129 -2.547 0.00 0.00 SYST +ATOM 402 H0T UNK X 21 -18.010 20.589 -3.212 0.00 0.00 SYST +ATOM 403 H0U UNK X 21 -18.315 20.755 -1.474 0.00 0.00 SYST +ATOM 404 H0V UNK X 21 -19.725 17.995 -1.037 0.00 0.00 SYST +ATOM 405 H0W UNK X 21 -18.445 18.663 -0.005 0.00 0.00 SYST +ATOM 406 H0X UNK X 21 -18.256 17.060 -0.739 0.00 0.00 SYST +ATOM 407 C02 UNK X 22 -18.809 15.011 -4.521 0.00 0.00 SYST +ATOM 408 C03 UNK X 22 -20.022 14.991 -5.474 0.00 0.00 SYST +ATOM 409 C06 UNK X 22 -21.020 13.939 -4.981 0.00 0.00 SYST +ATOM 410 O07 UNK X 22 -20.671 12.940 -4.353 0.00 0.00 SYST +ATOM 411 N08 UNK X 22 -22.335 14.199 -5.299 0.00 0.00 SYST +ATOM 412 C09 UNK X 22 -23.393 13.261 -4.947 0.00 0.00 SYST +ATOM 413 C0A UNK X 22 -24.703 14.000 -4.700 0.00 0.00 SYST +ATOM 414 C0B UNK X 22 -23.556 12.203 -6.036 0.00 0.00 SYST +ATOM 415 H0H UNK X 22 -19.177 15.216 -3.507 0.00 0.00 SYST +ATOM 416 H0I UNK X 22 -18.342 14.020 -4.474 0.00 0.00 SYST +ATOM 417 H0J UNK X 22 -20.512 15.971 -5.399 0.00 0.00 SYST +ATOM 418 H0Q UNK X 22 -22.547 14.966 -5.925 0.00 0.00 SYST +ATOM 419 H0R UNK X 22 -23.106 12.756 -4.017 0.00 0.00 SYST +ATOM 420 H0S UNK X 22 -25.038 14.532 -5.597 0.00 0.00 SYST +ATOM 421 H0T UNK X 22 -24.584 14.740 -3.901 0.00 0.00 SYST +ATOM 422 H0U UNK X 22 -25.492 13.302 -4.402 0.00 0.00 SYST +ATOM 423 H0V UNK X 22 -23.852 12.657 -6.988 0.00 0.00 SYST +ATOM 424 H0W UNK X 22 -24.321 11.471 -5.754 0.00 0.00 SYST +ATOM 425 H0X UNK X 22 -22.618 11.665 -6.205 0.00 0.00 SYST +ATOM 426 C02 UNK X 23 -19.673 14.758 -6.956 0.00 0.00 SYST +ATOM 427 C03 UNK X 23 -19.755 16.017 -7.845 0.00 0.00 SYST +ATOM 428 C06 UNK X 23 -19.426 15.625 -9.288 0.00 0.00 SYST +ATOM 429 O07 UNK X 23 -18.684 14.683 -9.565 0.00 0.00 SYST +ATOM 430 N08 UNK X 23 -20.024 16.412 -10.249 0.00 0.00 SYST +ATOM 431 C09 UNK X 23 -19.760 16.198 -11.666 0.00 0.00 SYST +ATOM 432 C0A UNK X 23 -20.974 16.593 -12.501 0.00 0.00 SYST +ATOM 433 C0B UNK X 23 -18.518 16.970 -12.104 0.00 0.00 SYST +ATOM 434 H0H UNK X 23 -20.365 14.009 -7.363 0.00 0.00 SYST +ATOM 435 H0I UNK X 23 -18.675 14.308 -7.023 0.00 0.00 SYST +ATOM 436 H0J UNK X 23 -20.798 16.361 -7.826 0.00 0.00 SYST +ATOM 437 H0Q UNK X 23 -20.518 17.248 -9.962 0.00 0.00 SYST +ATOM 438 H0R UNK X 23 -19.574 15.128 -11.820 0.00 0.00 SYST +ATOM 439 H0S UNK X 23 -21.213 17.655 -12.382 0.00 0.00 SYST +ATOM 440 H0T UNK X 23 -21.855 16.017 -12.198 0.00 0.00 SYST +ATOM 441 H0U UNK X 23 -20.792 16.400 -13.564 0.00 0.00 SYST +ATOM 442 H0V UNK X 23 -18.657 18.049 -11.977 0.00 0.00 SYST +ATOM 443 H0W UNK X 23 -18.293 16.776 -13.158 0.00 0.00 SYST +ATOM 444 H0X UNK X 23 -17.645 16.677 -11.512 0.00 0.00 SYST +ATOM 445 C02 UNK X 24 -18.870 17.190 -7.383 0.00 0.00 SYST +ATOM 446 C03 UNK X 24 -19.634 18.349 -6.708 0.00 0.00 SYST +ATOM 447 C06 UNK X 24 -18.636 19.453 -6.345 0.00 0.00 SYST +ATOM 448 O07 UNK X 24 -17.455 19.219 -6.092 0.00 0.00 SYST +ATOM 449 N08 UNK X 24 -19.167 20.724 -6.322 0.00 0.00 SYST +ATOM 450 C09 UNK X 24 -18.355 21.871 -5.939 0.00 0.00 SYST +ATOM 451 C0A UNK X 24 -18.833 23.129 -6.655 0.00 0.00 SYST +ATOM 452 C0B UNK X 24 -18.375 22.061 -4.424 0.00 0.00 SYST +ATOM 453 H0H UNK X 24 -18.345 17.595 -8.259 0.00 0.00 SYST +ATOM 454 H0I UNK X 24 -18.087 16.808 -6.717 0.00 0.00 SYST +ATOM 455 H0J UNK X 24 -20.326 18.762 -7.454 0.00 0.00 SYST +ATOM 456 H0Q UNK X 24 -20.169 20.840 -6.413 0.00 0.00 SYST +ATOM 457 H0R UNK X 24 -17.321 21.675 -6.248 0.00 0.00 SYST +ATOM 458 H0S UNK X 24 -19.868 23.372 -6.389 0.00 0.00 SYST +ATOM 459 H0T UNK X 24 -18.792 22.994 -7.741 0.00 0.00 SYST +ATOM 460 H0U UNK X 24 -18.203 23.986 -6.396 0.00 0.00 SYST +ATOM 461 H0V UNK X 24 -19.389 22.267 -4.064 0.00 0.00 SYST +ATOM 462 H0W UNK X 24 -17.730 22.896 -4.129 0.00 0.00 SYST +ATOM 463 H0X UNK X 24 -18.020 21.161 -3.911 0.00 0.00 SYST +ATOM 464 C02 UNK X 25 -20.466 17.941 -5.478 0.00 0.00 SYST +ATOM 465 C03 UNK X 25 -21.989 17.874 -5.721 0.00 0.00 SYST +ATOM 466 C06 UNK X 25 -22.683 17.501 -4.408 0.00 0.00 SYST +ATOM 467 O07 UNK X 25 -22.134 16.824 -3.539 0.00 0.00 SYST +ATOM 468 N08 UNK X 25 -23.968 17.981 -4.280 0.00 0.00 SYST +ATOM 469 C09 UNK X 25 -24.777 17.661 -3.111 0.00 0.00 SYST +ATOM 470 C0A UNK X 25 -25.754 18.792 -2.810 0.00 0.00 SYST +ATOM 471 C0B UNK X 25 -25.513 16.339 -3.313 0.00 0.00 SYST +ATOM 472 H0H UNK X 25 -20.282 18.669 -4.676 0.00 0.00 SYST +ATOM 473 H0I UNK X 25 -20.097 16.980 -5.098 0.00 0.00 SYST +ATOM 474 H0J UNK X 25 -22.319 18.886 -5.993 0.00 0.00 SYST +ATOM 475 H0Q UNK X 25 -24.410 18.421 -5.077 0.00 0.00 SYST +ATOM 476 H0R UNK X 25 -24.105 17.553 -2.251 0.00 0.00 SYST +ATOM 477 H0S UNK X 25 -26.449 18.952 -3.640 0.00 0.00 SYST +ATOM 478 H0T UNK X 25 -25.216 19.732 -2.641 0.00 0.00 SYST +ATOM 479 H0U UNK X 25 -26.339 18.571 -1.911 0.00 0.00 SYST +ATOM 480 H0V UNK X 25 -26.206 16.397 -4.159 0.00 0.00 SYST +ATOM 481 H0W UNK X 25 -26.087 16.074 -2.419 0.00 0.00 SYST +ATOM 482 H0X UNK X 25 -24.810 15.525 -3.517 0.00 0.00 SYST +ATOM 483 C02 UNK X 26 -22.419 16.924 -6.854 0.00 0.00 SYST +ATOM 484 C03 UNK X 26 -22.846 17.627 -8.160 0.00 0.00 SYST +ATOM 485 C06 UNK X 26 -23.285 16.565 -9.172 0.00 0.00 SYST +ATOM 486 O07 UNK X 26 -22.830 15.421 -9.169 0.00 0.00 SYST +ATOM 487 N08 UNK X 26 -24.225 16.993 -10.085 0.00 0.00 SYST +ATOM 488 C09 UNK X 26 -24.697 16.112 -11.145 0.00 0.00 SYST +ATOM 489 C0A UNK X 26 -26.137 16.449 -11.519 0.00 0.00 SYST +ATOM 490 C0B UNK X 26 -23.780 16.198 -12.363 0.00 0.00 SYST +ATOM 491 H0H UNK X 26 -23.266 16.322 -6.500 0.00 0.00 SYST +ATOM 492 H0I UNK X 26 -21.609 16.211 -7.051 0.00 0.00 SYST +ATOM 493 H0J UNK X 26 -23.725 18.242 -7.926 0.00 0.00 SYST +ATOM 494 H0Q UNK X 26 -24.465 17.976 -10.119 0.00 0.00 SYST +ATOM 495 H0R UNK X 26 -24.675 15.082 -10.769 0.00 0.00 SYST +ATOM 496 H0S UNK X 26 -26.223 17.473 -11.897 0.00 0.00 SYST +ATOM 497 H0T UNK X 26 -26.793 16.361 -10.645 0.00 0.00 SYST +ATOM 498 H0U UNK X 26 -26.507 15.767 -12.291 0.00 0.00 SYST +ATOM 499 H0V UNK X 26 -23.773 17.209 -12.783 0.00 0.00 SYST +ATOM 500 H0W UNK X 26 -24.108 15.505 -13.145 0.00 0.00 SYST +ATOM 501 H0X UNK X 26 -22.749 15.944 -12.096 0.00 0.00 SYST +ATOM 502 C02 UNK X 27 -21.778 18.554 -8.771 0.00 0.00 SYST +ATOM 503 C03 UNK X 27 -22.045 20.062 -8.578 0.00 0.00 SYST +ATOM 504 C06 UNK X 27 -20.931 20.853 -9.271 0.00 0.00 SYST +ATOM 505 O07 UNK X 27 -19.792 20.407 -9.411 0.00 0.00 SYST +ATOM 506 N08 UNK X 27 -21.306 22.100 -9.720 0.00 0.00 SYST +ATOM 507 C09 UNK X 27 -20.341 22.993 -10.349 0.00 0.00 SYST +ATOM 508 C0A UNK X 27 -21.029 23.891 -11.371 0.00 0.00 SYST +ATOM 509 C0B UNK X 27 -19.610 23.822 -9.295 0.00 0.00 SYST +ATOM 510 H0H UNK X 27 -21.721 18.355 -9.850 0.00 0.00 SYST +ATOM 511 H0I UNK X 27 -20.795 18.284 -8.366 0.00 0.00 SYST +ATOM 512 H0J UNK X 27 -22.985 20.295 -9.094 0.00 0.00 SYST +ATOM 513 H0Q UNK X 27 -22.216 22.462 -9.464 0.00 0.00 SYST +ATOM 514 H0R UNK X 27 -19.602 22.379 -10.877 0.00 0.00 SYST +ATOM 515 H0S UNK X 27 -21.787 24.526 -10.900 0.00 0.00 SYST +ATOM 516 H0T UNK X 27 -21.530 23.289 -12.138 0.00 0.00 SYST +ATOM 517 H0U UNK X 27 -20.302 24.539 -11.871 0.00 0.00 SYST +ATOM 518 H0V UNK X 27 -20.306 24.461 -8.742 0.00 0.00 SYST +ATOM 519 H0W UNK X 27 -18.854 24.462 -9.761 0.00 0.00 SYST +ATOM 520 H0X UNK X 27 -19.106 23.176 -8.568 0.00 0.00 SYST +ATOM 521 C02 UNK X 28 -22.197 20.506 -7.111 0.00 0.00 SYST +ATOM 522 C03 UNK X 28 -23.647 20.804 -6.674 0.00 0.00 SYST +ATOM 523 C06 UNK X 28 -23.636 21.273 -5.216 0.00 0.00 SYST +ATOM 524 O07 UNK X 28 -22.777 20.913 -4.412 0.00 0.00 SYST +ATOM 525 N08 UNK X 28 -24.665 22.125 -4.877 0.00 0.00 SYST +ATOM 526 C09 UNK X 28 -24.821 22.610 -3.512 0.00 0.00 SYST +ATOM 527 C0A UNK X 28 -25.457 23.995 -3.506 0.00 0.00 SYST +ATOM 528 C0B UNK X 28 -25.643 21.625 -2.683 0.00 0.00 SYST +ATOM 529 H0H UNK X 28 -21.602 21.416 -6.960 0.00 0.00 SYST +ATOM 530 H0I UNK X 28 -21.750 19.746 -6.458 0.00 0.00 SYST +ATOM 531 H0J UNK X 28 -24.005 21.642 -7.287 0.00 0.00 SYST +ATOM 532 H0Q UNK X 28 -25.411 22.283 -5.543 0.00 0.00 SYST +ATOM 533 H0R UNK X 28 -23.824 22.690 -3.063 0.00 0.00 SYST +ATOM 534 H0S UNK X 28 -26.458 23.978 -3.951 0.00 0.00 SYST +ATOM 535 H0T UNK X 28 -24.849 24.702 -4.081 0.00 0.00 SYST +ATOM 536 H0U UNK X 28 -25.544 24.378 -2.483 0.00 0.00 SYST +ATOM 537 H0V UNK X 28 -26.654 21.514 -3.088 0.00 0.00 SYST +ATOM 538 H0W UNK X 28 -25.724 21.965 -1.646 0.00 0.00 SYST +ATOM 539 H0X UNK X 28 -25.179 20.633 -2.679 0.00 0.00 SYST +ATOM 540 C02 UNK X 29 -24.631 19.635 -6.863 0.00 0.00 SYST +ATOM 541 C03 UNK X 29 -25.595 19.789 -8.059 0.00 0.00 SYST +ATOM 542 C06 UNK X 29 -26.535 18.581 -8.094 0.00 0.00 SYST +ATOM 543 O07 UNK X 29 -26.207 17.475 -7.663 0.00 0.00 SYST +ATOM 544 N08 UNK X 29 -27.771 18.829 -8.649 0.00 0.00 SYST +ATOM 545 C09 UNK X 29 -28.753 17.763 -8.805 0.00 0.00 SYST +ATOM 546 C0A UNK X 29 -30.168 18.322 -8.711 0.00 0.00 SYST +ATOM 547 C0B UNK X 29 -28.540 17.026 -10.125 0.00 0.00 SYST +ATOM 548 H0H UNK X 29 -25.234 19.537 -5.951 0.00 0.00 SYST +ATOM 549 H0I UNK X 29 -24.064 18.700 -6.948 0.00 0.00 SYST +ATOM 550 H0J UNK X 29 -26.210 20.679 -7.868 0.00 0.00 SYST +ATOM 551 H0Q UNK X 29 -27.937 19.719 -9.102 0.00 0.00 SYST +ATOM 552 H0R UNK X 29 -28.613 17.049 -7.985 0.00 0.00 SYST +ATOM 553 H0S UNK X 29 -30.365 19.050 -9.505 0.00 0.00 SYST +ATOM 554 H0T UNK X 29 -30.321 18.828 -7.751 0.00 0.00 SYST +ATOM 555 H0U UNK X 29 -30.908 17.519 -8.793 0.00 0.00 SYST +ATOM 556 H0V UNK X 29 -28.676 17.697 -10.980 0.00 0.00 SYST +ATOM 557 H0W UNK X 29 -29.249 16.197 -10.224 0.00 0.00 SYST +ATOM 558 H0X UNK X 29 -27.527 16.615 -10.186 0.00 0.00 SYST +ATOM 559 C02 UNK X 30 -24.905 19.984 -9.422 0.00 0.00 SYST +ATOM 560 C03 UNK X 30 -24.951 21.426 -9.969 0.00 0.00 SYST +ATOM 561 C04 UNK X 30 -24.343 22.489 -9.035 0.00 0.00 SYST +ATOM 562 C05 UNK X 30 -22.857 22.315 -8.747 0.00 0.00 SYST +ATOM 563 C06 UNK X 30 -24.269 21.456 -11.340 0.00 0.00 SYST +ATOM 564 O07 UNK X 30 -23.371 20.672 -11.649 0.00 0.00 SYST +ATOM 565 N08 UNK X 30 -24.738 22.429 -12.196 0.00 0.00 SYST +ATOM 566 C09 UNK X 30 -24.147 22.618 -13.514 0.00 0.00 SYST +ATOM 567 C0A UNK X 30 -25.190 23.140 -14.497 0.00 0.00 SYST +ATOM 568 C0B UNK X 30 -22.947 23.559 -13.436 0.00 0.00 SYST +ATOM 569 H0H UNK X 30 -25.392 19.326 -10.155 0.00 0.00 SYST +ATOM 570 H0I UNK X 30 -23.868 19.634 -9.351 0.00 0.00 SYST +ATOM 571 H0J UNK X 30 -26.008 21.683 -10.121 0.00 0.00 SYST +ATOM 572 H0K UNK X 30 -24.889 22.490 -8.085 0.00 0.00 SYST +ATOM 573 H0M UNK X 30 -24.492 23.486 -9.469 0.00 0.00 SYST +ATOM 574 H0N UNK X 30 -22.599 21.283 -8.499 0.00 0.00 SYST +ATOM 575 H0O UNK X 30 -22.566 22.942 -7.898 0.00 0.00 SYST +ATOM 576 H0P UNK X 30 -22.257 22.624 -9.609 0.00 0.00 SYST +ATOM 577 H0Q UNK X 30 -25.384 23.124 -11.842 0.00 0.00 SYST +ATOM 578 H0R UNK X 30 -23.798 21.643 -13.874 0.00 0.00 SYST +ATOM 579 H0S UNK X 30 -25.582 24.114 -14.184 0.00 0.00 SYST +ATOM 580 H0T UNK X 30 -26.036 22.448 -14.567 0.00 0.00 SYST +ATOM 581 H0U UNK X 30 -24.759 23.251 -15.497 0.00 0.00 SYST +ATOM 582 H0V UNK X 30 -23.246 24.553 -13.087 0.00 0.00 SYST +ATOM 583 H0W UNK X 30 -22.476 23.669 -14.418 0.00 0.00 SYST +ATOM 584 H0X UNK X 30 -22.194 23.177 -12.738 0.00 0.00 SYST +CONECT 1 2 11 12 13 +CONECT 2 1 3 14 15 +CONECT 3 2 4 16 17 28 +CONECT 4 3 5 18 +CONECT 5 4 6 7 +CONECT 6 5 +CONECT 7 5 8 19 +CONECT 8 7 9 10 20 +CONECT 9 8 21 22 23 +CONECT 10 8 24 25 26 +CONECT 11 1 +CONECT 12 1 +CONECT 13 1 +CONECT 14 2 +CONECT 15 2 +CONECT 16 3 +CONECT 17 3 +CONECT 18 4 +CONECT 19 7 +CONECT 20 8 +CONECT 21 9 +CONECT 22 9 +CONECT 23 9 +CONECT 24 10 +CONECT 25 10 +CONECT 26 10 +CONECT 27 28 35 36 47 +CONECT 28 3 27 29 37 +CONECT 29 28 30 31 +CONECT 30 29 +CONECT 31 29 32 38 +CONECT 32 31 33 34 39 +CONECT 33 32 40 41 42 +CONECT 34 32 43 44 45 +CONECT 35 27 +CONECT 36 27 +CONECT 37 28 +CONECT 38 31 +CONECT 39 32 +CONECT 40 33 +CONECT 41 33 +CONECT 42 33 +CONECT 43 34 +CONECT 44 34 +CONECT 45 34 +CONECT 46 47 54 55 66 +CONECT 47 27 46 48 56 +CONECT 48 47 49 50 +CONECT 49 48 +CONECT 50 48 51 57 +CONECT 51 50 52 53 58 +CONECT 52 51 59 60 61 +CONECT 53 51 62 63 64 +CONECT 54 46 +CONECT 55 46 +CONECT 56 47 +CONECT 57 50 +CONECT 58 51 +CONECT 59 52 +CONECT 60 52 +CONECT 61 52 +CONECT 62 53 +CONECT 63 53 +CONECT 64 53 +CONECT 65 66 73 74 85 +CONECT 66 46 65 67 75 +CONECT 67 66 68 69 +CONECT 68 67 +CONECT 69 67 70 76 +CONECT 70 69 71 72 77 +CONECT 71 70 78 79 80 +CONECT 72 70 81 82 83 +CONECT 73 65 +CONECT 74 65 +CONECT 75 66 +CONECT 76 69 +CONECT 77 70 +CONECT 78 71 +CONECT 79 71 +CONECT 80 71 +CONECT 81 72 +CONECT 82 72 +CONECT 83 72 +CONECT 84 85 92 93 104 +CONECT 85 65 84 86 94 +CONECT 86 85 87 88 +CONECT 87 86 +CONECT 88 86 89 95 +CONECT 89 88 90 91 96 +CONECT 90 89 97 98 99 +CONECT 91 89 100 101 102 +CONECT 92 84 +CONECT 93 84 +CONECT 94 85 +CONECT 95 88 +CONECT 96 89 +CONECT 97 90 +CONECT 98 90 +CONECT 99 90 +CONECT 100 91 +CONECT 101 91 +CONECT 102 91 +CONECT 103 104 111 112 123 +CONECT 104 84 103 105 113 +CONECT 105 104 106 107 +CONECT 106 105 +CONECT 107 105 108 114 +CONECT 108 107 109 110 115 +CONECT 109 108 116 117 118 +CONECT 110 108 119 120 121 +CONECT 111 103 +CONECT 112 103 +CONECT 113 104 +CONECT 114 107 +CONECT 115 108 +CONECT 116 109 +CONECT 117 109 +CONECT 118 109 +CONECT 119 110 +CONECT 120 110 +CONECT 121 110 +CONECT 122 123 130 131 142 +CONECT 123 103 122 124 132 +CONECT 124 123 125 126 +CONECT 125 124 +CONECT 126 124 127 133 +CONECT 127 126 128 129 134 +CONECT 128 127 135 136 137 +CONECT 129 127 138 139 140 +CONECT 130 122 +CONECT 131 122 +CONECT 132 123 +CONECT 133 126 +CONECT 134 127 +CONECT 135 128 +CONECT 136 128 +CONECT 137 128 +CONECT 138 129 +CONECT 139 129 +CONECT 140 129 +CONECT 141 142 149 150 161 +CONECT 142 122 141 143 151 +CONECT 143 142 144 145 +CONECT 144 143 +CONECT 145 143 146 152 +CONECT 146 145 147 148 153 +CONECT 147 146 154 155 156 +CONECT 148 146 157 158 159 +CONECT 149 141 +CONECT 150 141 +CONECT 151 142 +CONECT 152 145 +CONECT 153 146 +CONECT 154 147 +CONECT 155 147 +CONECT 156 147 +CONECT 157 148 +CONECT 158 148 +CONECT 159 148 +CONECT 160 161 168 169 180 +CONECT 161 141 160 162 170 +CONECT 162 161 163 164 +CONECT 163 162 +CONECT 164 162 165 171 +CONECT 165 164 166 167 172 +CONECT 166 165 173 174 175 +CONECT 167 165 176 177 178 +CONECT 168 160 +CONECT 169 160 +CONECT 170 161 +CONECT 171 164 +CONECT 172 165 +CONECT 173 166 +CONECT 174 166 +CONECT 175 166 +CONECT 176 167 +CONECT 177 167 +CONECT 178 167 +CONECT 179 180 187 188 199 +CONECT 180 160 179 181 189 +CONECT 181 180 182 183 +CONECT 182 181 +CONECT 183 181 184 190 +CONECT 184 183 185 186 191 +CONECT 185 184 192 193 194 +CONECT 186 184 195 196 197 +CONECT 187 179 +CONECT 188 179 +CONECT 189 180 +CONECT 190 183 +CONECT 191 184 +CONECT 192 185 +CONECT 193 185 +CONECT 194 185 +CONECT 195 186 +CONECT 196 186 +CONECT 197 186 +CONECT 198 199 206 207 218 +CONECT 199 179 198 200 208 +CONECT 200 199 201 202 +CONECT 201 200 +CONECT 202 200 203 209 +CONECT 203 202 204 205 210 +CONECT 204 203 211 212 213 +CONECT 205 203 214 215 216 +CONECT 206 198 +CONECT 207 198 +CONECT 208 199 +CONECT 209 202 +CONECT 210 203 +CONECT 211 204 +CONECT 212 204 +CONECT 213 204 +CONECT 214 205 +CONECT 215 205 +CONECT 216 205 +CONECT 217 218 225 226 237 +CONECT 218 198 217 219 227 +CONECT 219 218 220 221 +CONECT 220 219 +CONECT 221 219 222 228 +CONECT 222 221 223 224 229 +CONECT 223 222 230 231 232 +CONECT 224 222 233 234 235 +CONECT 225 217 +CONECT 226 217 +CONECT 227 218 +CONECT 228 221 +CONECT 229 222 +CONECT 230 223 +CONECT 231 223 +CONECT 232 223 +CONECT 233 224 +CONECT 234 224 +CONECT 235 224 +CONECT 236 237 244 245 256 +CONECT 237 217 236 238 246 +CONECT 238 237 239 240 +CONECT 239 238 +CONECT 240 238 241 247 +CONECT 241 240 242 243 248 +CONECT 242 241 249 250 251 +CONECT 243 241 252 253 254 +CONECT 244 236 +CONECT 245 236 +CONECT 246 237 +CONECT 247 240 +CONECT 248 241 +CONECT 249 242 +CONECT 250 242 +CONECT 251 242 +CONECT 252 243 +CONECT 253 243 +CONECT 254 243 +CONECT 255 256 263 264 275 +CONECT 256 236 255 257 265 +CONECT 257 256 258 259 +CONECT 258 257 +CONECT 259 257 260 266 +CONECT 260 259 261 262 267 +CONECT 261 260 268 269 270 +CONECT 262 260 271 272 273 +CONECT 263 255 +CONECT 264 255 +CONECT 265 256 +CONECT 266 259 +CONECT 267 260 +CONECT 268 261 +CONECT 269 261 +CONECT 270 261 +CONECT 271 262 +CONECT 272 262 +CONECT 273 262 +CONECT 274 275 282 283 294 +CONECT 275 255 274 276 284 +CONECT 276 275 277 278 +CONECT 277 276 +CONECT 278 276 279 285 +CONECT 279 278 280 281 286 +CONECT 280 279 287 288 289 +CONECT 281 279 290 291 292 +CONECT 282 274 +CONECT 283 274 +CONECT 284 275 +CONECT 285 278 +CONECT 286 279 +CONECT 287 280 +CONECT 288 280 +CONECT 289 280 +CONECT 290 281 +CONECT 291 281 +CONECT 292 281 +CONECT 293 294 301 302 313 +CONECT 294 274 293 295 303 +CONECT 295 294 296 297 +CONECT 296 295 +CONECT 297 295 298 304 +CONECT 298 297 299 300 305 +CONECT 299 298 306 307 308 +CONECT 300 298 309 310 311 +CONECT 301 293 +CONECT 302 293 +CONECT 303 294 +CONECT 304 297 +CONECT 305 298 +CONECT 306 299 +CONECT 307 299 +CONECT 308 299 +CONECT 309 300 +CONECT 310 300 +CONECT 311 300 +CONECT 312 313 320 321 332 +CONECT 313 293 312 314 322 +CONECT 314 313 315 316 +CONECT 315 314 +CONECT 316 314 317 323 +CONECT 317 316 318 319 324 +CONECT 318 317 325 326 327 +CONECT 319 317 328 329 330 +CONECT 320 312 +CONECT 321 312 +CONECT 322 313 +CONECT 323 316 +CONECT 324 317 +CONECT 325 318 +CONECT 326 318 +CONECT 327 318 +CONECT 328 319 +CONECT 329 319 +CONECT 330 319 +CONECT 331 332 339 340 351 +CONECT 332 312 331 333 341 +CONECT 333 332 334 335 +CONECT 334 333 +CONECT 335 333 336 342 +CONECT 336 335 337 338 343 +CONECT 337 336 344 345 346 +CONECT 338 336 347 348 349 +CONECT 339 331 +CONECT 340 331 +CONECT 341 332 +CONECT 342 335 +CONECT 343 336 +CONECT 344 337 +CONECT 345 337 +CONECT 346 337 +CONECT 347 338 +CONECT 348 338 +CONECT 349 338 +CONECT 350 351 358 359 370 +CONECT 351 331 350 352 360 +CONECT 352 351 353 354 +CONECT 353 352 +CONECT 354 352 355 361 +CONECT 355 354 356 357 362 +CONECT 356 355 363 364 365 +CONECT 357 355 366 367 368 +CONECT 358 350 +CONECT 359 350 +CONECT 360 351 +CONECT 361 354 +CONECT 362 355 +CONECT 363 356 +CONECT 364 356 +CONECT 365 356 +CONECT 366 357 +CONECT 367 357 +CONECT 368 357 +CONECT 369 370 377 378 389 +CONECT 370 350 369 371 379 +CONECT 371 370 372 373 +CONECT 372 371 +CONECT 373 371 374 380 +CONECT 374 373 375 376 381 +CONECT 375 374 382 383 384 +CONECT 376 374 385 386 387 +CONECT 377 369 +CONECT 378 369 +CONECT 379 370 +CONECT 380 373 +CONECT 381 374 +CONECT 382 375 +CONECT 383 375 +CONECT 384 375 +CONECT 385 376 +CONECT 386 376 +CONECT 387 376 +CONECT 388 389 396 397 408 +CONECT 389 369 388 390 398 +CONECT 390 389 391 392 +CONECT 391 390 +CONECT 392 390 393 399 +CONECT 393 392 394 395 400 +CONECT 394 393 401 402 403 +CONECT 395 393 404 405 406 +CONECT 396 388 +CONECT 397 388 +CONECT 398 389 +CONECT 399 392 +CONECT 400 393 +CONECT 401 394 +CONECT 402 394 +CONECT 403 394 +CONECT 404 395 +CONECT 405 395 +CONECT 406 395 +CONECT 407 408 415 416 427 +CONECT 408 388 407 409 417 +CONECT 409 408 410 411 +CONECT 410 409 +CONECT 411 409 412 418 +CONECT 412 411 413 414 419 +CONECT 413 412 420 421 422 +CONECT 414 412 423 424 425 +CONECT 415 407 +CONECT 416 407 +CONECT 417 408 +CONECT 418 411 +CONECT 419 412 +CONECT 420 413 +CONECT 421 413 +CONECT 422 413 +CONECT 423 414 +CONECT 424 414 +CONECT 425 414 +CONECT 426 427 434 435 446 +CONECT 427 407 426 428 436 +CONECT 428 427 429 430 +CONECT 429 428 +CONECT 430 428 431 437 +CONECT 431 430 432 433 438 +CONECT 432 431 439 440 441 +CONECT 433 431 442 443 444 +CONECT 434 426 +CONECT 435 426 +CONECT 436 427 +CONECT 437 430 +CONECT 438 431 +CONECT 439 432 +CONECT 440 432 +CONECT 441 432 +CONECT 442 433 +CONECT 443 433 +CONECT 444 433 +CONECT 445 446 453 454 465 +CONECT 446 426 445 447 455 +CONECT 447 446 448 449 +CONECT 448 447 +CONECT 449 447 450 456 +CONECT 450 449 451 452 457 +CONECT 451 450 458 459 460 +CONECT 452 450 461 462 463 +CONECT 453 445 +CONECT 454 445 +CONECT 455 446 +CONECT 456 449 +CONECT 457 450 +CONECT 458 451 +CONECT 459 451 +CONECT 460 451 +CONECT 461 452 +CONECT 462 452 +CONECT 463 452 +CONECT 464 465 472 473 484 +CONECT 465 445 464 466 474 +CONECT 466 465 467 468 +CONECT 467 466 +CONECT 468 466 469 475 +CONECT 469 468 470 471 476 +CONECT 470 469 477 478 479 +CONECT 471 469 480 481 482 +CONECT 472 464 +CONECT 473 464 +CONECT 474 465 +CONECT 475 468 +CONECT 476 469 +CONECT 477 470 +CONECT 478 470 +CONECT 479 470 +CONECT 480 471 +CONECT 481 471 +CONECT 482 471 +CONECT 483 484 491 492 503 +CONECT 484 464 483 485 493 +CONECT 485 484 486 487 +CONECT 486 485 +CONECT 487 485 488 494 +CONECT 488 487 489 490 495 +CONECT 489 488 496 497 498 +CONECT 490 488 499 500 501 +CONECT 491 483 +CONECT 492 483 +CONECT 493 484 +CONECT 494 487 +CONECT 495 488 +CONECT 496 489 +CONECT 497 489 +CONECT 498 489 +CONECT 499 490 +CONECT 500 490 +CONECT 501 490 +CONECT 502 503 510 511 522 +CONECT 503 483 502 504 512 +CONECT 504 503 505 506 +CONECT 505 504 +CONECT 506 504 507 513 +CONECT 507 506 508 509 514 +CONECT 508 507 515 516 517 +CONECT 509 507 518 519 520 +CONECT 510 502 +CONECT 511 502 +CONECT 512 503 +CONECT 513 506 +CONECT 514 507 +CONECT 515 508 +CONECT 516 508 +CONECT 517 508 +CONECT 518 509 +CONECT 519 509 +CONECT 520 509 +CONECT 521 522 529 530 541 +CONECT 522 502 521 523 531 +CONECT 523 522 524 525 +CONECT 524 523 +CONECT 525 523 526 532 +CONECT 526 525 527 528 533 +CONECT 527 526 534 535 536 +CONECT 528 526 537 538 539 +CONECT 529 521 +CONECT 530 521 +CONECT 531 522 +CONECT 532 525 +CONECT 533 526 +CONECT 534 527 +CONECT 535 527 +CONECT 536 527 +CONECT 537 528 +CONECT 538 528 +CONECT 539 528 +CONECT 540 541 548 549 560 +CONECT 541 521 540 542 550 +CONECT 542 541 543 544 +CONECT 543 542 +CONECT 544 542 545 551 +CONECT 545 544 546 547 552 +CONECT 546 545 553 554 555 +CONECT 547 545 556 557 558 +CONECT 548 540 +CONECT 549 540 +CONECT 550 541 +CONECT 551 544 +CONECT 552 545 +CONECT 553 546 +CONECT 554 546 +CONECT 555 546 +CONECT 556 547 +CONECT 557 547 +CONECT 558 547 +CONECT 559 560 569 570 +CONECT 560 540 559 561 563 571 +CONECT 561 560 562 572 573 +CONECT 562 561 574 575 576 +CONECT 563 560 564 565 +CONECT 564 563 +CONECT 565 563 566 577 +CONECT 566 565 567 568 578 +CONECT 567 566 579 580 581 +CONECT 568 566 582 583 584 +CONECT 569 559 +CONECT 570 559 +CONECT 571 560 +CONECT 572 561 +CONECT 573 561 +CONECT 574 562 +CONECT 575 562 +CONECT 576 562 +CONECT 577 565 +CONECT 578 566 +CONECT 579 567 +CONECT 580 567 +CONECT 581 567 +CONECT 582 568 +CONECT 583 568 +CONECT 584 568 +END diff --git a/PNIPAM_example_validation/prod_run.mdp b/PNIPAM_example_validation/prod_run.mdp new file mode 100644 index 0000000..2127a99 --- /dev/null +++ b/PNIPAM_example_validation/prod_run.mdp @@ -0,0 +1,79 @@ +;Production run + +title = MD simulation ;change to what you want +constraints = h-bonds +;define = -DPOSRES + +integrator = md +dt = 0.002 ; ps ! +nsteps = 500000000 ; 1000 ns +nstcomm = 1000 . + +;; trr file outputs +nstxout = 0 ; this is used for a trr file, no need to include +nstvout = 0 ; this is used for trr files, no need to include for xtc files +nstfout = 0 ; this is used for trr files, no need to include for xtc files + +;; xtc file outputs +nstxout-compressed = 25000 + + +nstlist = 20 +; frequency to update neighbour list. Gromacs manual says that a value of 20 or 40 gives the best performance on parallel simulations and GPUs + +;; periodic boundary conditions +; ns_type = grid ; only used in conjunction with pbc = xy +; pbc = xy ; pbc in the x and y directions only. hard wall potential in the z direction. +pbc = xyz ; default for gromacs + + +;coulombtype = reaction-field +;rcoulomb = 1.4 +;rlist = 1.4 +;rvdw = 1.4 +;epsilon-rf = 61 + +;; values for PME electrostatics +coulombtype = pme +rlist = 1.0 ; rlist should be >= rcoulomb +rcoulomb = 1.0 +pme_order = 4 ; GPU only supports 4 +fourierspacing = 0.16 +rvdw = 1.0 ;gromacs manual suggests 1.5 is better than 1.4 for good electrostatic calcs. + + +;; temperature coupling is on the same number of groups that you set in the index file +Tcoupl = v-rescale +tau_t = 0.1 0.1 + +tc-grps = water non-water +ref_t = 300 300 + + + +;; Pressure coupling is on the same number of group +Pcoupl = Berendsen ; berendsen for equilibration +tau_p = 0.5 + +Pcoupltype = isotropic +compressibility = 4.5e-5 +ref_p = 1.0 +refcoord-scaling = all ;scaling of coordinates with the scaling matrix of the pressure coupling +gen_vel = yes ; intial boltzmann distribution of velocities for bonds, angles, etc +gen_temp = 300.0 +gen_seed = -1 + +;; Type of constraint algorithm +;;settings for LINCS +constraint-algorithm = lincs +lincs-order = 4 +; Highest order in the expansion of the constraint coupling matrix. When constraints form triangles, an additional expansion of the same order is applied on top of the normal expansion only for the couplings within such triangles. For “normal” MD simulations an order of 4 usually suffices, 6 is needed for large time-steps with virtual sites. + +lincs-iter = 1 +;Number of iterations to correct for rotational lengthening in LINCS. For normal runs a single step is sufficient, but for NVE runs where you want to conserve energy accurately or for accurate energy minimization in double precision you might want to increase it to 2. Note that in single precision using more than 1 iteration will often lead to worse accuracy due to amplification of rounding errors. + +;lincs-warnangle = 30 ;(30) [deg] maximum angle that a bond can rotate before LINCS will complain + +;; settings for SHAKE +;constraint-algorithm = shake +;shake-tol = 0.0001 From e00fe42eede4e6c216e5acd971dffbc4cb7d48a3 Mon Sep 17 00:00:00 2001 From: lunamorrow Date: Mon, 17 Feb 2025 15:13:50 +1000 Subject: [PATCH 2/3] Merge in changes to PolyConf nomenclature and update PNIPAM validation PDB build script to match --- PNIPAM_example_validation/PolyConf_build.py | 4 +- PNIPAM_example_validation/polymers/30mer.pdb | 100 +++++++++---------- 2 files changed, 52 insertions(+), 52 deletions(-) diff --git a/PNIPAM_example_validation/PolyConf_build.py b/PNIPAM_example_validation/PolyConf_build.py index dbab917..a9e46ff 100644 --- a/PNIPAM_example_validation/PolyConf_build.py +++ b/PNIPAM_example_validation/PolyConf_build.py @@ -6,7 +6,7 @@ for i in range(29): polymer.extend(Monomer("monomers/UNK_460A12_PolyConf.pdb"), n=polymer.maxresid(), nn=polymer.newresid(), - names=dict(P1='C04',P2='C02',Q1='C03',Q2='C01',R='C02',S='C03'), # C1_i+1 fit to CX_i, then rotate so NX_i+1 fit to N1_i + names=dict(Q='C04',P='C02',S='C03',R='C01'), # C1_i+1 fit to CX_i, then rotate so NX_i+1 fit to N1_i joins=[('C02','C03')], ) polymer.renamer(polymer.maxresid()-1, "C04", nameout='X') @@ -27,4 +27,4 @@ Saver = PDB(polymer) Saver.cleanup() # center the Polymer in the PBC box -Saver.save(dummyAtoms='X*',fname='polymers/30mer') +Saver.save(dummies='X*',fname='polymers/30mer') diff --git a/PNIPAM_example_validation/polymers/30mer.pdb b/PNIPAM_example_validation/polymers/30mer.pdb index 6731d7b..9976431 100644 --- a/PNIPAM_example_validation/polymers/30mer.pdb +++ b/PNIPAM_example_validation/polymers/30mer.pdb @@ -159,7 +159,7 @@ ATOM 156 H0U UNK X 8 -12.877 6.330 3.153 0.00 0.00 SYST ATOM 157 H0V UNK X 8 -12.722 4.174 0.888 0.00 0.00 SYST ATOM 158 H0W UNK X 8 -12.615 3.838 2.627 0.00 0.00 SYST ATOM 159 H0X UNK X 8 -11.328 3.301 1.533 0.00 0.00 SYST -ATOM 160 C02 UNK X 9 -8.918 4.733 -1.775 0.00 0.00 SYST +ATOM 160 C02 UNK X 9 -8.917 4.733 -1.775 0.00 0.00 SYST ATOM 161 C03 UNK X 9 -9.337 5.445 -3.079 0.00 0.00 SYST ATOM 162 C06 UNK X 9 -9.766 4.390 -4.102 0.00 0.00 SYST ATOM 163 O07 UNK X 9 -9.308 3.247 -4.105 0.00 0.00 SYST @@ -211,7 +211,7 @@ ATOM 208 H0J UNK X 11 -10.515 9.450 -2.182 0.00 0.00 SYST ATOM 209 H0Q UNK X 11 -11.935 10.073 -0.444 0.00 0.00 SYST ATOM 210 H0R UNK X 11 -10.367 10.465 2.051 0.00 0.00 SYST ATOM 211 H0S UNK X 11 -12.998 11.753 1.155 0.00 0.00 SYST -ATOM 212 H0T UNK X 11 -11.391 12.482 1.041 0.00 0.00 SYST +ATOM 212 H0T UNK X 11 -11.390 12.482 1.041 0.00 0.00 SYST ATOM 213 H0U UNK X 11 -12.096 12.143 2.632 0.00 0.00 SYST ATOM 214 H0V UNK X 11 -13.193 9.281 1.997 0.00 0.00 SYST ATOM 215 H0W UNK X 11 -12.275 9.724 3.449 0.00 0.00 SYST @@ -239,13 +239,13 @@ ATOM 236 C02 UNK X 13 -11.394 7.806 -4.337 0.00 0.00 SYST ATOM 237 C03 UNK X 13 -11.441 9.252 -4.873 0.00 0.00 SYST ATOM 238 C06 UNK X 13 -10.749 9.295 -6.239 0.00 0.00 SYST ATOM 239 O07 UNK X 13 -9.847 8.516 -6.548 0.00 0.00 SYST -ATOM 240 N08 UNK X 13 -11.215 10.274 -7.090 0.00 0.00 SYST +ATOM 240 N08 UNK X 13 -11.215 10.273 -7.090 0.00 0.00 SYST ATOM 241 C09 UNK X 13 -10.616 10.475 -8.403 0.00 0.00 SYST ATOM 242 C0A UNK X 13 -11.652 11.001 -9.389 0.00 0.00 SYST ATOM 243 C0B UNK X 13 -9.419 11.418 -8.308 0.00 0.00 SYST ATOM 244 H0H UNK X 13 -11.874 7.153 -5.078 0.00 0.00 SYST ATOM 245 H0I UNK X 13 -10.356 7.458 -4.261 0.00 0.00 SYST -ATOM 246 H0J UNK X 13 -12.497 9.507 -5.031 0.00 0.00 SYST +ATOM 246 H0J UNK X 13 -12.497 9.507 -5.030 0.00 0.00 SYST ATOM 247 H0Q UNK X 13 -11.866 10.963 -6.736 0.00 0.00 SYST ATOM 248 H0R UNK X 13 -10.261 9.504 -8.768 0.00 0.00 SYST ATOM 249 H0S UNK X 13 -12.050 11.971 -9.071 0.00 0.00 SYST @@ -257,8 +257,8 @@ ATOM 254 H0X UNK X 13 -8.670 11.033 -7.609 0.00 0.00 SYST ATOM 255 C02 UNK X 14 -10.843 10.310 -3.926 0.00 0.00 SYST ATOM 256 C03 UNK X 14 -11.884 11.184 -3.195 0.00 0.00 SYST ATOM 257 C06 UNK X 14 -11.146 12.210 -2.330 0.00 0.00 SYST -ATOM 258 O07 UNK X 14 -10.031 11.996 -1.856 0.00 0.00 SYST -ATOM 259 N08 UNK X 14 -11.832 13.388 -2.124 0.00 0.00 SYST +ATOM 258 O07 UNK X 14 -10.031 11.995 -1.856 0.00 0.00 SYST +ATOM 259 N08 UNK X 14 -11.831 13.388 -2.124 0.00 0.00 SYST ATOM 260 C09 UNK X 14 -11.283 14.437 -1.274 0.00 0.00 SYST ATOM 261 C0A UNK X 14 -11.750 15.809 -1.749 0.00 0.00 SYST ATOM 262 C0B UNK X 14 -11.666 14.202 0.185 0.00 0.00 SYST @@ -267,11 +267,11 @@ ATOM 264 H0I UNK X 14 -10.186 9.812 -3.202 0.00 0.00 SYST ATOM 265 H0J UNK X 14 -12.439 11.739 -3.963 0.00 0.00 SYST ATOM 266 H0Q UNK X 14 -12.794 13.457 -2.430 0.00 0.00 SYST ATOM 267 H0R UNK X 14 -10.190 14.403 -1.353 0.00 0.00 SYST -ATOM 268 H0S UNK X 14 -12.841 15.899 -1.699 0.00 0.00 SYST +ATOM 268 H0S UNK X 14 -12.841 15.899 -1.698 0.00 0.00 SYST ATOM 269 H0T UNK X 14 -11.450 15.980 -2.788 0.00 0.00 SYST ATOM 270 H0U UNK X 14 -11.312 16.602 -1.134 0.00 0.00 SYST ATOM 271 H0V UNK X 14 -12.752 14.233 0.319 0.00 0.00 SYST -ATOM 272 H0W UNK X 14 -11.219 14.965 0.831 0.00 0.00 SYST +ATOM 272 H0W UNK X 14 -11.219 14.964 0.831 0.00 0.00 SYST ATOM 273 H0X UNK X 14 -11.320 13.221 0.529 0.00 0.00 SYST ATOM 274 C02 UNK X 15 -12.909 10.399 -2.356 0.00 0.00 SYST ATOM 275 C03 UNK X 15 -14.316 10.300 -2.981 0.00 0.00 SYST @@ -316,9 +316,9 @@ ATOM 313 C03 UNK X 17 -14.019 13.180 -5.119 0.00 0.00 SYST ATOM 314 C06 UNK X 17 -12.893 14.203 -5.290 0.00 0.00 SYST ATOM 315 O07 UNK X 17 -11.703 13.890 -5.248 0.00 0.00 SYST ATOM 316 N08 UNK X 17 -13.318 15.499 -5.492 0.00 0.00 SYST -ATOM 317 C09 UNK X 17 -12.363 16.592 -5.615 0.00 0.00 SYST +ATOM 317 C09 UNK X 17 -12.362 16.592 -5.615 0.00 0.00 SYST ATOM 318 C0A UNK X 17 -12.917 17.688 -6.519 0.00 0.00 SYST -ATOM 319 C0B UNK X 17 -12.002 17.146 -4.239 0.00 0.00 SYST +ATOM 319 C0B UNK X 17 -12.001 17.146 -4.239 0.00 0.00 SYST ATOM 320 H0H UNK X 17 -13.199 11.913 -6.655 0.00 0.00 SYST ATOM 321 H0I UNK X 17 -12.626 11.500 -5.054 0.00 0.00 SYST ATOM 322 H0J UNK X 17 -14.843 13.482 -5.780 0.00 0.00 SYST @@ -332,28 +332,28 @@ ATOM 329 H0W UNK X 17 -11.251 17.939 -4.325 0.00 0.00 SYST ATOM 330 H0X UNK X 17 -11.592 16.361 -3.594 0.00 0.00 SYST ATOM 331 C02 UNK X 18 -14.553 13.193 -3.674 0.00 0.00 SYST ATOM 332 C03 UNK X 18 -16.090 13.262 -3.554 0.00 0.00 SYST -ATOM 333 C06 UNK X 18 -16.467 13.312 -2.071 0.00 0.00 SYST +ATOM 333 C06 UNK X 18 -16.467 13.312 -2.070 0.00 0.00 SYST ATOM 334 O07 UNK X 18 -15.769 12.803 -1.193 0.00 0.00 SYST ATOM 335 N08 UNK X 18 -17.648 13.967 -1.798 0.00 0.00 SYST ATOM 336 C09 UNK X 18 -18.167 14.047 -0.439 0.00 0.00 SYST -ATOM 337 C0A UNK X 18 -18.965 15.332 -0.246 0.00 0.00 SYST +ATOM 337 C0A UNK X 18 -18.965 15.332 -0.245 0.00 0.00 SYST ATOM 338 C0B UNK X 18 -19.017 12.820 -0.116 0.00 0.00 SYST -ATOM 339 H0H UNK X 18 -14.132 14.064 -3.156 0.00 0.00 SYST +ATOM 339 H0H UNK X 18 -14.131 14.064 -3.156 0.00 0.00 SYST ATOM 340 H0I UNK X 18 -14.167 12.315 -3.142 0.00 0.00 SYST ATOM 341 H0J UNK X 18 -16.409 14.210 -4.007 0.00 0.00 SYST ATOM 342 H0Q UNK X 18 -18.241 14.252 -2.568 0.00 0.00 SYST ATOM 343 H0R UNK X 18 -17.315 14.068 0.251 0.00 0.00 SYST ATOM 344 H0S UNK X 18 -19.830 15.371 -0.917 0.00 0.00 SYST ATOM 345 H0T UNK X 18 -18.342 16.208 -0.455 0.00 0.00 SYST -ATOM 346 H0U UNK X 18 -19.328 15.412 0.784 0.00 0.00 SYST +ATOM 346 H0U UNK X 18 -19.328 15.412 0.785 0.00 0.00 SYST ATOM 347 H0V UNK X 18 -19.889 12.757 -0.776 0.00 0.00 SYST ATOM 348 H0W UNK X 18 -19.372 12.856 0.919 0.00 0.00 SYST -ATOM 349 H0X UNK X 18 -18.440 11.898 -0.244 0.00 0.00 SYST +ATOM 349 H0X UNK X 18 -18.439 11.898 -0.244 0.00 0.00 SYST ATOM 350 C02 UNK X 19 -16.844 12.127 -4.271 0.00 0.00 SYST ATOM 351 C03 UNK X 19 -17.528 12.539 -5.591 0.00 0.00 SYST -ATOM 352 C06 UNK X 19 -18.270 11.326 -6.163 0.00 0.00 SYST +ATOM 352 C06 UNK X 19 -18.269 11.326 -6.163 0.00 0.00 SYST ATOM 353 O07 UNK X 19 -17.904 10.169 -5.954 0.00 0.00 SYST -ATOM 354 N08 UNK X 19 -19.373 11.634 -6.929 0.00 0.00 SYST +ATOM 354 N08 UNK X 19 -19.372 11.634 -6.929 0.00 0.00 SYST ATOM 355 C09 UNK X 19 -20.146 10.589 -7.587 0.00 0.00 SYST ATOM 356 C0A UNK X 19 -21.607 11.005 -7.714 0.00 0.00 SYST ATOM 357 C0B UNK X 19 -19.548 10.259 -8.953 0.00 0.00 SYST @@ -373,39 +373,39 @@ ATOM 370 C03 UNK X 20 -16.694 14.676 -6.807 0.00 0.00 SYST ATOM 371 C06 UNK X 20 -15.733 15.127 -7.911 0.00 0.00 SYST ATOM 372 O07 UNK X 20 -14.694 14.520 -8.171 0.00 0.00 SYST ATOM 373 N08 UNK X 20 -16.122 16.265 -8.584 0.00 0.00 SYST -ATOM 374 C09 UNK X 20 -15.282 16.848 -9.622 0.00 0.00 SYST +ATOM 374 C09 UNK X 20 -15.282 16.847 -9.622 0.00 0.00 SYST ATOM 375 C0A UNK X 20 -16.138 17.549 -10.672 0.00 0.00 SYST ATOM 376 C0B UNK X 20 -14.265 17.809 -9.013 0.00 0.00 SYST -ATOM 377 H0H UNK X 20 -16.803 12.684 -7.617 0.00 0.00 SYST +ATOM 377 H0H UNK X 20 -16.803 12.684 -7.616 0.00 0.00 SYST ATOM 378 H0I UNK X 20 -15.551 12.860 -6.406 0.00 0.00 SYST ATOM 379 H0J UNK X 20 -17.715 14.894 -7.150 0.00 0.00 SYST -ATOM 380 H0Q UNK X 20 -16.917 16.791 -8.242 0.00 0.00 SYST +ATOM 380 H0Q UNK X 20 -16.917 16.790 -8.242 0.00 0.00 SYST ATOM 381 H0R UNK X 20 -14.736 16.035 -10.116 0.00 0.00 SYST ATOM 382 H0S UNK X 20 -16.715 18.370 -10.234 0.00 0.00 SYST ATOM 383 H0T UNK X 20 -16.849 16.847 -11.122 0.00 0.00 SYST ATOM 384 H0U UNK X 20 -15.513 17.958 -11.472 0.00 0.00 SYST -ATOM 385 H0V UNK X 20 -14.762 18.646 -8.512 0.00 0.00 SYST +ATOM 385 H0V UNK X 20 -14.761 18.646 -8.512 0.00 0.00 SYST ATOM 386 H0W UNK X 20 -13.604 18.215 -9.786 0.00 0.00 SYST ATOM 387 H0X UNK X 20 -13.643 17.301 -8.268 0.00 0.00 SYST ATOM 388 C02 UNK X 21 -16.456 15.480 -5.515 0.00 0.00 SYST ATOM 389 C03 UNK X 21 -17.733 16.058 -4.869 0.00 0.00 SYST ATOM 390 C06 UNK X 21 -17.338 16.862 -3.627 0.00 0.00 SYST ATOM 391 O07 UNK X 21 -16.334 16.603 -2.963 0.00 0.00 SYST -ATOM 392 N08 UNK X 21 -18.195 17.894 -3.313 0.00 0.00 SYST +ATOM 392 N08 UNK X 21 -18.195 17.894 -3.312 0.00 0.00 SYST ATOM 393 C09 UNK X 21 -17.982 18.713 -2.126 0.00 0.00 SYST -ATOM 394 C0A UNK X 21 -18.505 20.127 -2.351 0.00 0.00 SYST -ATOM 395 C0B UNK X 21 -18.640 18.072 -0.907 0.00 0.00 SYST +ATOM 394 C0A UNK X 21 -18.504 20.127 -2.351 0.00 0.00 SYST +ATOM 395 C0B UNK X 21 -18.640 18.072 -0.906 0.00 0.00 SYST ATOM 396 H0H UNK X 21 -15.783 16.317 -5.745 0.00 0.00 SYST ATOM 397 H0I UNK X 21 -15.914 14.852 -4.797 0.00 0.00 SYST -ATOM 398 H0J UNK X 21 -18.174 16.760 -5.590 0.00 0.00 SYST -ATOM 399 H0Q UNK X 21 -19.068 17.979 -3.818 0.00 0.00 SYST +ATOM 398 H0J UNK X 21 -18.174 16.759 -5.590 0.00 0.00 SYST +ATOM 399 H0Q UNK X 21 -19.068 17.979 -3.817 0.00 0.00 SYST ATOM 400 H0R UNK X 21 -16.902 18.774 -1.943 0.00 0.00 SYST ATOM 401 H0S UNK X 21 -19.582 20.129 -2.547 0.00 0.00 SYST -ATOM 402 H0T UNK X 21 -18.010 20.589 -3.212 0.00 0.00 SYST +ATOM 402 H0T UNK X 21 -18.009 20.589 -3.212 0.00 0.00 SYST ATOM 403 H0U UNK X 21 -18.315 20.755 -1.474 0.00 0.00 SYST ATOM 404 H0V UNK X 21 -19.725 17.995 -1.037 0.00 0.00 SYST ATOM 405 H0W UNK X 21 -18.445 18.663 -0.005 0.00 0.00 SYST -ATOM 406 H0X UNK X 21 -18.256 17.060 -0.739 0.00 0.00 SYST +ATOM 406 H0X UNK X 21 -18.255 17.060 -0.739 0.00 0.00 SYST ATOM 407 C02 UNK X 22 -18.809 15.011 -4.521 0.00 0.00 SYST ATOM 408 C03 UNK X 22 -20.022 14.991 -5.474 0.00 0.00 SYST ATOM 409 C06 UNK X 22 -21.020 13.939 -4.981 0.00 0.00 SYST @@ -414,53 +414,53 @@ ATOM 411 N08 UNK X 22 -22.335 14.199 -5.299 0.00 0.00 SYST ATOM 412 C09 UNK X 22 -23.393 13.261 -4.947 0.00 0.00 SYST ATOM 413 C0A UNK X 22 -24.703 14.000 -4.700 0.00 0.00 SYST ATOM 414 C0B UNK X 22 -23.556 12.203 -6.036 0.00 0.00 SYST -ATOM 415 H0H UNK X 22 -19.177 15.216 -3.507 0.00 0.00 SYST +ATOM 415 H0H UNK X 22 -19.177 15.216 -3.506 0.00 0.00 SYST ATOM 416 H0I UNK X 22 -18.342 14.020 -4.474 0.00 0.00 SYST ATOM 417 H0J UNK X 22 -20.512 15.971 -5.399 0.00 0.00 SYST ATOM 418 H0Q UNK X 22 -22.547 14.966 -5.925 0.00 0.00 SYST ATOM 419 H0R UNK X 22 -23.106 12.756 -4.017 0.00 0.00 SYST ATOM 420 H0S UNK X 22 -25.038 14.532 -5.597 0.00 0.00 SYST ATOM 421 H0T UNK X 22 -24.584 14.740 -3.901 0.00 0.00 SYST -ATOM 422 H0U UNK X 22 -25.492 13.302 -4.402 0.00 0.00 SYST +ATOM 422 H0U UNK X 22 -25.492 13.302 -4.401 0.00 0.00 SYST ATOM 423 H0V UNK X 22 -23.852 12.657 -6.988 0.00 0.00 SYST ATOM 424 H0W UNK X 22 -24.321 11.471 -5.754 0.00 0.00 SYST ATOM 425 H0X UNK X 22 -22.618 11.665 -6.205 0.00 0.00 SYST -ATOM 426 C02 UNK X 23 -19.673 14.758 -6.956 0.00 0.00 SYST +ATOM 426 C02 UNK X 23 -19.672 14.758 -6.956 0.00 0.00 SYST ATOM 427 C03 UNK X 23 -19.755 16.017 -7.845 0.00 0.00 SYST ATOM 428 C06 UNK X 23 -19.426 15.625 -9.288 0.00 0.00 SYST ATOM 429 O07 UNK X 23 -18.684 14.683 -9.565 0.00 0.00 SYST ATOM 430 N08 UNK X 23 -20.024 16.412 -10.249 0.00 0.00 SYST ATOM 431 C09 UNK X 23 -19.760 16.198 -11.666 0.00 0.00 SYST -ATOM 432 C0A UNK X 23 -20.974 16.593 -12.501 0.00 0.00 SYST +ATOM 432 C0A UNK X 23 -20.973 16.593 -12.501 0.00 0.00 SYST ATOM 433 C0B UNK X 23 -18.518 16.970 -12.104 0.00 0.00 SYST ATOM 434 H0H UNK X 23 -20.365 14.009 -7.363 0.00 0.00 SYST ATOM 435 H0I UNK X 23 -18.675 14.308 -7.023 0.00 0.00 SYST ATOM 436 H0J UNK X 23 -20.798 16.361 -7.826 0.00 0.00 SYST ATOM 437 H0Q UNK X 23 -20.518 17.248 -9.962 0.00 0.00 SYST ATOM 438 H0R UNK X 23 -19.574 15.128 -11.820 0.00 0.00 SYST -ATOM 439 H0S UNK X 23 -21.213 17.655 -12.382 0.00 0.00 SYST +ATOM 439 H0S UNK X 23 -21.213 17.655 -12.381 0.00 0.00 SYST ATOM 440 H0T UNK X 23 -21.855 16.017 -12.198 0.00 0.00 SYST -ATOM 441 H0U UNK X 23 -20.792 16.400 -13.564 0.00 0.00 SYST +ATOM 441 H0U UNK X 23 -20.792 16.400 -13.563 0.00 0.00 SYST ATOM 442 H0V UNK X 23 -18.657 18.049 -11.977 0.00 0.00 SYST ATOM 443 H0W UNK X 23 -18.293 16.776 -13.158 0.00 0.00 SYST ATOM 444 H0X UNK X 23 -17.645 16.677 -11.512 0.00 0.00 SYST ATOM 445 C02 UNK X 24 -18.870 17.190 -7.383 0.00 0.00 SYST ATOM 446 C03 UNK X 24 -19.634 18.349 -6.708 0.00 0.00 SYST ATOM 447 C06 UNK X 24 -18.636 19.453 -6.345 0.00 0.00 SYST -ATOM 448 O07 UNK X 24 -17.455 19.219 -6.092 0.00 0.00 SYST +ATOM 448 O07 UNK X 24 -17.454 19.219 -6.092 0.00 0.00 SYST ATOM 449 N08 UNK X 24 -19.167 20.724 -6.322 0.00 0.00 SYST ATOM 450 C09 UNK X 24 -18.355 21.871 -5.939 0.00 0.00 SYST ATOM 451 C0A UNK X 24 -18.833 23.129 -6.655 0.00 0.00 SYST ATOM 452 C0B UNK X 24 -18.375 22.061 -4.424 0.00 0.00 SYST ATOM 453 H0H UNK X 24 -18.345 17.595 -8.259 0.00 0.00 SYST ATOM 454 H0I UNK X 24 -18.087 16.808 -6.717 0.00 0.00 SYST -ATOM 455 H0J UNK X 24 -20.326 18.762 -7.454 0.00 0.00 SYST +ATOM 455 H0J UNK X 24 -20.325 18.762 -7.454 0.00 0.00 SYST ATOM 456 H0Q UNK X 24 -20.169 20.840 -6.413 0.00 0.00 SYST ATOM 457 H0R UNK X 24 -17.321 21.675 -6.248 0.00 0.00 SYST ATOM 458 H0S UNK X 24 -19.868 23.372 -6.389 0.00 0.00 SYST ATOM 459 H0T UNK X 24 -18.792 22.994 -7.741 0.00 0.00 SYST ATOM 460 H0U UNK X 24 -18.203 23.986 -6.396 0.00 0.00 SYST -ATOM 461 H0V UNK X 24 -19.389 22.267 -4.064 0.00 0.00 SYST +ATOM 461 H0V UNK X 24 -19.388 22.267 -4.064 0.00 0.00 SYST ATOM 462 H0W UNK X 24 -17.730 22.896 -4.129 0.00 0.00 SYST ATOM 463 H0X UNK X 24 -18.020 21.161 -3.911 0.00 0.00 SYST ATOM 464 C02 UNK X 25 -20.466 17.941 -5.478 0.00 0.00 SYST @@ -468,8 +468,8 @@ ATOM 465 C03 UNK X 25 -21.989 17.874 -5.721 0.00 0.00 SYST ATOM 466 C06 UNK X 25 -22.683 17.501 -4.408 0.00 0.00 SYST ATOM 467 O07 UNK X 25 -22.134 16.824 -3.539 0.00 0.00 SYST ATOM 468 N08 UNK X 25 -23.968 17.981 -4.280 0.00 0.00 SYST -ATOM 469 C09 UNK X 25 -24.777 17.661 -3.111 0.00 0.00 SYST -ATOM 470 C0A UNK X 25 -25.754 18.792 -2.810 0.00 0.00 SYST +ATOM 469 C09 UNK X 25 -24.777 17.661 -3.110 0.00 0.00 SYST +ATOM 470 C0A UNK X 25 -25.754 18.792 -2.809 0.00 0.00 SYST ATOM 471 C0B UNK X 25 -25.513 16.339 -3.313 0.00 0.00 SYST ATOM 472 H0H UNK X 25 -20.282 18.669 -4.676 0.00 0.00 SYST ATOM 473 H0I UNK X 25 -20.097 16.980 -5.098 0.00 0.00 SYST @@ -488,7 +488,7 @@ ATOM 485 C06 UNK X 26 -23.285 16.565 -9.172 0.00 0.00 SYST ATOM 486 O07 UNK X 26 -22.830 15.421 -9.169 0.00 0.00 SYST ATOM 487 N08 UNK X 26 -24.225 16.993 -10.085 0.00 0.00 SYST ATOM 488 C09 UNK X 26 -24.697 16.112 -11.145 0.00 0.00 SYST -ATOM 489 C0A UNK X 26 -26.137 16.449 -11.519 0.00 0.00 SYST +ATOM 489 C0A UNK X 26 -26.137 16.449 -11.518 0.00 0.00 SYST ATOM 490 C0B UNK X 26 -23.780 16.198 -12.363 0.00 0.00 SYST ATOM 491 H0H UNK X 26 -23.266 16.322 -6.500 0.00 0.00 SYST ATOM 492 H0I UNK X 26 -21.609 16.211 -7.051 0.00 0.00 SYST @@ -509,15 +509,15 @@ ATOM 506 N08 UNK X 27 -21.306 22.100 -9.720 0.00 0.00 SYST ATOM 507 C09 UNK X 27 -20.341 22.993 -10.349 0.00 0.00 SYST ATOM 508 C0A UNK X 27 -21.029 23.891 -11.371 0.00 0.00 SYST ATOM 509 C0B UNK X 27 -19.610 23.822 -9.295 0.00 0.00 SYST -ATOM 510 H0H UNK X 27 -21.721 18.355 -9.850 0.00 0.00 SYST +ATOM 510 H0H UNK X 27 -21.721 18.354 -9.850 0.00 0.00 SYST ATOM 511 H0I UNK X 27 -20.795 18.284 -8.366 0.00 0.00 SYST ATOM 512 H0J UNK X 27 -22.985 20.295 -9.094 0.00 0.00 SYST ATOM 513 H0Q UNK X 27 -22.216 22.462 -9.464 0.00 0.00 SYST ATOM 514 H0R UNK X 27 -19.602 22.379 -10.877 0.00 0.00 SYST ATOM 515 H0S UNK X 27 -21.787 24.526 -10.900 0.00 0.00 SYST ATOM 516 H0T UNK X 27 -21.530 23.289 -12.138 0.00 0.00 SYST -ATOM 517 H0U UNK X 27 -20.302 24.539 -11.871 0.00 0.00 SYST -ATOM 518 H0V UNK X 27 -20.306 24.461 -8.742 0.00 0.00 SYST +ATOM 517 H0U UNK X 27 -20.302 24.539 -11.870 0.00 0.00 SYST +ATOM 518 H0V UNK X 27 -20.306 24.461 -8.741 0.00 0.00 SYST ATOM 519 H0W UNK X 27 -18.854 24.462 -9.761 0.00 0.00 SYST ATOM 520 H0X UNK X 27 -19.106 23.176 -8.568 0.00 0.00 SYST ATOM 521 C02 UNK X 28 -22.197 20.506 -7.111 0.00 0.00 SYST @@ -526,8 +526,8 @@ ATOM 523 C06 UNK X 28 -23.636 21.273 -5.216 0.00 0.00 SYST ATOM 524 O07 UNK X 28 -22.777 20.913 -4.412 0.00 0.00 SYST ATOM 525 N08 UNK X 28 -24.665 22.125 -4.877 0.00 0.00 SYST ATOM 526 C09 UNK X 28 -24.821 22.610 -3.512 0.00 0.00 SYST -ATOM 527 C0A UNK X 28 -25.457 23.995 -3.506 0.00 0.00 SYST -ATOM 528 C0B UNK X 28 -25.643 21.625 -2.683 0.00 0.00 SYST +ATOM 527 C0A UNK X 28 -25.457 23.995 -3.505 0.00 0.00 SYST +ATOM 528 C0B UNK X 28 -25.642 21.625 -2.683 0.00 0.00 SYST ATOM 529 H0H UNK X 28 -21.602 21.416 -6.960 0.00 0.00 SYST ATOM 530 H0I UNK X 28 -21.750 19.746 -6.458 0.00 0.00 SYST ATOM 531 H0J UNK X 28 -24.005 21.642 -7.287 0.00 0.00 SYST @@ -537,8 +537,8 @@ ATOM 534 H0S UNK X 28 -26.458 23.978 -3.951 0.00 0.00 SYST ATOM 535 H0T UNK X 28 -24.849 24.702 -4.081 0.00 0.00 SYST ATOM 536 H0U UNK X 28 -25.544 24.378 -2.483 0.00 0.00 SYST ATOM 537 H0V UNK X 28 -26.654 21.514 -3.088 0.00 0.00 SYST -ATOM 538 H0W UNK X 28 -25.724 21.965 -1.646 0.00 0.00 SYST -ATOM 539 H0X UNK X 28 -25.179 20.633 -2.679 0.00 0.00 SYST +ATOM 538 H0W UNK X 28 -25.724 21.965 -1.645 0.00 0.00 SYST +ATOM 539 H0X UNK X 28 -25.178 20.633 -2.679 0.00 0.00 SYST ATOM 540 C02 UNK X 29 -24.631 19.635 -6.863 0.00 0.00 SYST ATOM 541 C03 UNK X 29 -25.595 19.789 -8.059 0.00 0.00 SYST ATOM 542 C06 UNK X 29 -26.535 18.581 -8.094 0.00 0.00 SYST @@ -555,7 +555,7 @@ ATOM 552 H0R UNK X 29 -28.613 17.049 -7.985 0.00 0.00 SYST ATOM 553 H0S UNK X 29 -30.365 19.050 -9.505 0.00 0.00 SYST ATOM 554 H0T UNK X 29 -30.321 18.828 -7.751 0.00 0.00 SYST ATOM 555 H0U UNK X 29 -30.908 17.519 -8.793 0.00 0.00 SYST -ATOM 556 H0V UNK X 29 -28.676 17.697 -10.980 0.00 0.00 SYST +ATOM 556 H0V UNK X 29 -28.676 17.697 -10.979 0.00 0.00 SYST ATOM 557 H0W UNK X 29 -29.249 16.197 -10.224 0.00 0.00 SYST ATOM 558 H0X UNK X 29 -27.527 16.615 -10.186 0.00 0.00 SYST ATOM 559 C02 UNK X 30 -24.905 19.984 -9.422 0.00 0.00 SYST @@ -569,11 +569,11 @@ ATOM 566 C09 UNK X 30 -24.147 22.618 -13.514 0.00 0.00 SYST ATOM 567 C0A UNK X 30 -25.190 23.140 -14.497 0.00 0.00 SYST ATOM 568 C0B UNK X 30 -22.947 23.559 -13.436 0.00 0.00 SYST ATOM 569 H0H UNK X 30 -25.392 19.326 -10.155 0.00 0.00 SYST -ATOM 570 H0I UNK X 30 -23.868 19.634 -9.351 0.00 0.00 SYST +ATOM 570 H0I UNK X 30 -23.867 19.634 -9.351 0.00 0.00 SYST ATOM 571 H0J UNK X 30 -26.008 21.683 -10.121 0.00 0.00 SYST ATOM 572 H0K UNK X 30 -24.889 22.490 -8.085 0.00 0.00 SYST ATOM 573 H0M UNK X 30 -24.492 23.486 -9.469 0.00 0.00 SYST -ATOM 574 H0N UNK X 30 -22.599 21.283 -8.499 0.00 0.00 SYST +ATOM 574 H0N UNK X 30 -22.599 21.283 -8.498 0.00 0.00 SYST ATOM 575 H0O UNK X 30 -22.566 22.942 -7.898 0.00 0.00 SYST ATOM 576 H0P UNK X 30 -22.257 22.624 -9.609 0.00 0.00 SYST ATOM 577 H0Q UNK X 30 -25.384 23.124 -11.842 0.00 0.00 SYST From e25e22912c33975c6db5941113bd3f7be7d57789 Mon Sep 17 00:00:00 2001 From: lunamorrow Date: Wed, 19 Feb 2025 14:59:17 +1000 Subject: [PATCH 3/3] Swap from linear PNIPAM to 4-arm PEG star polymer for example validation --- PNIPAM_example_validation/PolyConf_build.py | 30 - PNIPAM_example_validation/PolyTop_build.py | 26 - PNIPAM_example_validation/eq_1fs.mdp | 49 - PNIPAM_example_validation/eq_2fs.mdp | 49 - PNIPAM_example_validation/minimise.mdp | 120 - .../monomers/UNK_460A12_PolyConf.pdb | 68 - .../monomers/UNK_460A12_PolyTop.itp | 301 -- PNIPAM_example_validation/nvt_300.mdp | 47 - PNIPAM_example_validation/polymers/30mer.itp | 4796 ----------------- PNIPAM_example_validation/polymers/30mer.pdb | 1171 ---- PNIPAM_example_validation/prod_run.mdp | 79 - star_polymer_validation/build_itp.py | 146 + star_polymer_validation/build_pdb.py | 286 + .../monomers/extended_ethanol.itp | 101 + .../monomers/extended_ethanol.pdb | 17 + .../monomers/extended_methane.itp | 86 + .../monomers/extended_methane.pdb | 11 + .../monomers/extended_neopentane.itp | 143 + .../monomers/extended_neopentane.pdb | 31 + .../polymers/star_polymer.itp | 241 + .../polymers/star_polymer.json | 1 + .../polymers/star_polymer.pdb | 93 + .../polymers/star_polymer.png | Bin 0 -> 13691 bytes 23 files changed, 1156 insertions(+), 6736 deletions(-) delete mode 100644 PNIPAM_example_validation/PolyConf_build.py delete mode 100644 PNIPAM_example_validation/PolyTop_build.py delete mode 100644 PNIPAM_example_validation/eq_1fs.mdp delete mode 100644 PNIPAM_example_validation/eq_2fs.mdp delete mode 100644 PNIPAM_example_validation/minimise.mdp delete mode 100644 PNIPAM_example_validation/monomers/UNK_460A12_PolyConf.pdb delete mode 100644 PNIPAM_example_validation/monomers/UNK_460A12_PolyTop.itp delete mode 100644 PNIPAM_example_validation/nvt_300.mdp delete mode 100644 PNIPAM_example_validation/polymers/30mer.itp delete mode 100644 PNIPAM_example_validation/polymers/30mer.pdb delete mode 100644 PNIPAM_example_validation/prod_run.mdp create mode 100644 star_polymer_validation/build_itp.py create mode 100644 star_polymer_validation/build_pdb.py create mode 100644 star_polymer_validation/monomers/extended_ethanol.itp create mode 100644 star_polymer_validation/monomers/extended_ethanol.pdb create mode 100644 star_polymer_validation/monomers/extended_methane.itp create mode 100644 star_polymer_validation/monomers/extended_methane.pdb create mode 100644 star_polymer_validation/monomers/extended_neopentane.itp create mode 100644 star_polymer_validation/monomers/extended_neopentane.pdb create mode 100644 star_polymer_validation/polymers/star_polymer.itp create mode 100644 star_polymer_validation/polymers/star_polymer.json create mode 100644 star_polymer_validation/polymers/star_polymer.pdb create mode 100644 star_polymer_validation/polymers/star_polymer.png diff --git a/PNIPAM_example_validation/PolyConf_build.py b/PNIPAM_example_validation/PolyConf_build.py deleted file mode 100644 index a9e46ff..0000000 --- a/PNIPAM_example_validation/PolyConf_build.py +++ /dev/null @@ -1,30 +0,0 @@ -from polyconf.Polymer import Polymer -from polyconf.Monomer import Monomer -from polyconf.PDB import PDB - -polymer = Polymer(Monomer("monomers/UNK_460A12_PolyConf.pdb")) - -for i in range(29): - polymer.extend(Monomer("monomers/UNK_460A12_PolyConf.pdb"), n=polymer.maxresid(), nn=polymer.newresid(), - names=dict(Q='C04',P='C02',S='C03',R='C01'), # C1_i+1 fit to CX_i, then rotate so NX_i+1 fit to N1_i - joins=[('C02','C03')], - ) - polymer.renamer(polymer.maxresid()-1, "C04", nameout='X') - polymer.renamer(polymer.maxresid()-1, "H0K", nameout='X') - polymer.renamer(polymer.maxresid()-1, "H0M", nameout='X') - polymer.renamer(polymer.maxresid()-1, "C05", nameout='X') - polymer.renamer(polymer.maxresid()-1, "H0N", nameout='X') - polymer.renamer(polymer.maxresid()-1, "H0O", nameout='X') - polymer.renamer(polymer.maxresid()-1, "H0P", nameout='X') - - polymer.renamer(polymer.maxresid(), "C01", nameout='X') - polymer.renamer(polymer.maxresid(), "H0F", nameout='X') - polymer.renamer(polymer.maxresid(), "H0G", nameout='X') - polymer.renamer(polymer.maxresid(), "C00", nameout='X') - polymer.renamer(polymer.maxresid(), "H0C", nameout='X') - polymer.renamer(polymer.maxresid(), "H0D", nameout='X') - polymer.renamer(polymer.maxresid(), "H0E", nameout='X') - -Saver = PDB(polymer) -Saver.cleanup() # center the Polymer in the PBC box -Saver.save(dummies='X*',fname='polymers/30mer') diff --git a/PNIPAM_example_validation/PolyTop_build.py b/PNIPAM_example_validation/PolyTop_build.py deleted file mode 100644 index cd0c2ac..0000000 --- a/PNIPAM_example_validation/PolyTop_build.py +++ /dev/null @@ -1,26 +0,0 @@ -from polytop.Junction import Junction -from polytop.Monomer import Monomer -from polytop.Polymer import Polymer -from polytop.Topology import Topology - -top = Topology.from_ITP("monomers/UNK_460A12_PolyTop.itp", format="opls") - -# Create a Junction to join 'to' and another to join 'from'. -# Provide the bonding atom and the leaving atom, in that order, for the -# Junction - they must have a bond between them. -from_j = Junction(top.get_atom("C02"), top.get_atom("C01"), name = "from") -to_j = Junction(top.get_atom("C03"), top.get_atom("C04"), name = "to") - -# Create a Monomer from the Topology and a list of the Junctions -monomer = Monomer(top, [to_j, from_j]) - -# Start the Polymer with one Monomer -polymer = Polymer(monomer) - -# Extend the Polymer to the desired length (in this case 30) -for i in range(29): - polymer.extend(monomer, from_junction_name="to", to_junction_name="from") - -# Save the polymer to a file and visualise the structure with RDKit for an easy visual structure check -polymer.topology.title = "UNK_460A12" # renames the ITP header and image -polymer.topology.to_ITP('polymers/30mer.itp') \ No newline at end of file diff --git a/PNIPAM_example_validation/eq_1fs.mdp b/PNIPAM_example_validation/eq_1fs.mdp deleted file mode 100644 index afae3dd..0000000 --- a/PNIPAM_example_validation/eq_1fs.mdp +++ /dev/null @@ -1,49 +0,0 @@ -;Second equilibration (NPT) - -title = molecular dynamics -constraints = all-bonds -define = -DPOSRES - -integrator = md -dt = 0.001 -nsteps = 1000000 -nstcomm = 10 -nstxout = 5000 -nstvout = 50000 -nstfout = 0 -nstxtcout = 50000 -nstlist = 10 -ns_type = grid -coulombtype = pme -rlist = 1.0 -rcoulomb = 1.0 -rcoulomb_switch = 0.0 -rvdw = 1.0 -rvdw_switch = 1.0 -pme_order = 4 -fourierspacing = 0.12 -; Berendsen temperature coupling is on in two groups -Tcoupl = v-rescale -tau_t = 0.1 0.1 -; MARTYNA, edit the line below here -tc-grps = non-water water -ref_t = 300 300 -; Pressure coupling is on -Pcoupl = Berendsen -tau_p = 0.5 -Pcoupltype = isotropic -compressibility = 4.5e-5 -ref_p = 1.0 -refcoord-scaling = all -; Generate velocites is on at 300 K. -gen_vel = no -gen_temp = 300.0 -gen_seed = -1 - -; Type of constraint algorithm -constraint-algorithm = lincs -lincs-warnangle = 90 -lincs-iter = 2 -lincs-order = 8 - - diff --git a/PNIPAM_example_validation/eq_2fs.mdp b/PNIPAM_example_validation/eq_2fs.mdp deleted file mode 100644 index a6125e6..0000000 --- a/PNIPAM_example_validation/eq_2fs.mdp +++ /dev/null @@ -1,49 +0,0 @@ -;Third equilibration (NPT) - -title = molecular dynamics -constraints = all-bonds -define = -DPOSRES - -integrator = md -dt = 0.002 -nsteps = 1000000 -nstcomm = 10 -nstxout = 5000 -nstvout = 50000 -nstfout = 0 -nstxtcout = 50000 -nstlist = 10 -ns_type = grid -coulombtype = pme -rlist = 1.0 -rcoulomb = 1.0 -rcoulomb_switch = 0.0 -rvdw = 1.0 -rvdw_switch = 1.0 -pme_order = 4 -fourierspacing = 0.12 -; Berendsen temperature coupling is on in two groups -Tcoupl = v-rescale -tau_t = 0.1 0.1 -; MARTYNA, edit the line below here -tc-grps = non-water water -ref_t = 300 300 -; Pressure coupling is on -Pcoupl = Berendsen -tau_p = 0.5 -Pcoupltype = isotropic -compressibility = 4.5e-5 -ref_p = 1.0 -refcoord-scaling = all -; Generate velocites is on at 300 K. -gen_vel = no -gen_temp = 300.0 -gen_seed = -1 - -; Type of constraint algorithm -constraint-algorithm = lincs -lincs-warnangle = 90 -lincs-iter = 2 -lincs-order = 8 - - diff --git a/PNIPAM_example_validation/minimise.mdp b/PNIPAM_example_validation/minimise.mdp deleted file mode 100644 index c483a65..0000000 --- a/PNIPAM_example_validation/minimise.mdp +++ /dev/null @@ -1,120 +0,0 @@ -; Energy minimization -title = EM for shrinking -cpp = /lib/cpp -include = -;define = -DPOSRES - -; RUN CONTROL PARAMETERS -integrator = steep -; Start time and timestep in ps -tinit = 0 -dt = 0.002 -nsteps = 10000 -; For exact run continuation or redoing part of a run -init_step = 0 -; mode for center of mass motion removal -comm-mode = Linear -; number of steps for center of mass motion removal -nstcomm = 1 -; group(s) for center of mass motion removal -comm-grps = - - -; ENERGY MINIMIZATION OPTIONS -; Force tolerance and initial step-size -emtol = 10 -emstep = 0.01 -; Max number of iterations in relax_shells -niter = 0 -; Step size (1/ps^2) for minimization of flexible constraints -fcstep = 0 - - -; OUTPUT CONTROL OPTIONS -; Output frequency for coords (x), velocities (v) and forces (f) -nstxout = 100 -nstvout = 250 -nstfout = 0 -; Checkpointing helps you continue after crashes -nstcheckpoint = 250 -; Output frequency for energies to log file and energy file -nstlog = 100 -nstenergy = 100 -; Output frequency and precision for xtc file -nstxtcout = 100 -xtc-precision = 100 - - -; NEIGHBORSEARCHING PARAMETERS -; nblist update frequency -nstlist = 10 -; ns algorithm (simple or grid) -ns_type = grid -; Periodic boundary conditions: xyz (default), no (vacuum) -; or full (infinite systems only) -pbc = xyz -; nblist cut-off -rlist = 0.8 -domain-decomposition = no - -; OPTIONS FOR ELECTROSTATICS AND VDW -; Method for doing electrostatics -coulombtype = reaction-field -rcoulomb-switch = 0 -rcoulomb = 0.8 -; Dielectric constant (DC) for cut-off or DC of reaction field -epsilon-rf = 78.5 -; Method for doing Van der Waals -vdw-type = Cut-off -; cut-off lengths -rvdw-switch = 0 -rvdw = 0.8 -; Apply long range dispersion corrections for Energy and Pressure -DispCorr = No -; Extension of the potential lookup tables beyond the cut-off -table-extension = 1 - -; OPTIONS FOR WEAK COUPLING ALGORITHMS -; Temperature coupling -;Tcoupl = berendsen -; Groups to couple separately -;tc-grps = system -; Time constant (ps) and reference temperature (K) -;tau-t = 0.1 -;ref-t = 310 - -; Pressure coupling -Pcoupl = berendsen -Pcoupltype = semi-isotropic -; Time constant (ps), compressibility (1/bar) and reference P (bar) -tau-p = 1 -compressibility = 4.5e-5 4.5e-5 -ref-p = 1.0 1.0 -; Random seed for Andersen thermostat - andersen_seed = 355616 - - -; GENERATE VELOCITIES FOR STARTUP RUN -gen_vel = yes -gen-temp = 310 -gen-seed = -1 - -; OPTIONS FOR BONDS -constraints = all-bonds -; Type of constraint algorithm -constraint-algorithm = Lincs ;Shake doesn't work for version 4.X -; Use successive overrelaxation to reduce the number of shake iterations -Shake-SOR = no -; Relative tolerance of shake -shake-tol = 1e-04 -; Highest order in the expansion of the constraint coupling matrix -lincs-order = 4 -; Number of iterations in the final step of LINCS. 1 is fine for -; normal simulations, but use 2 to conserve energy in NVE runs. -; For energy minimization with constraints it should be 4 to 8. -lincs-iter = 4 -; Lincs will write a warning to the stderr if in one step a bond -; rotates over more degrees than -lincs-warnangle = 90 -; Convert harmonic bonds to morse potentials -morse = no diff --git a/PNIPAM_example_validation/monomers/UNK_460A12_PolyConf.pdb b/PNIPAM_example_validation/monomers/UNK_460A12_PolyConf.pdb deleted file mode 100644 index 55def34..0000000 --- a/PNIPAM_example_validation/monomers/UNK_460A12_PolyConf.pdb +++ /dev/null @@ -1,68 +0,0 @@ -REMARK LIGPARGEN GENERATED PDB FILE -ATOM 1 C00 UNK 1 1.000 1.000 0.000 -ATOM 2 C01 UNK 1 -0.523 1.000 0.000 -ATOM 3 C02 UNK 1 -1.063 1.000 1.431 -ATOM 4 C03 UNK 1 -2.601 1.064 1.541 -ATOM 5 C04 UNK 1 -3.347 -0.068 0.810 -ATOM 6 C05 UNK 1 -3.058 -1.469 1.335 -ATOM 7 C06 UNK 1 -2.989 1.101 3.022 -ATOM 8 O07 UNK 1 -2.296 0.587 3.900 -ATOM 9 N08 UNK 1 -4.174 1.751 3.291 -ATOM 10 C09 UNK 1 -4.703 1.818 4.647 -ATOM 11 C0A UNK 1 -5.506 3.099 4.845 -ATOM 12 C0B UNK 1 -5.551 0.586 4.954 -ATOM 13 H0C UNK 1 1.381 0.953 -1.025 -ATOM 14 H0D UNK 1 1.390 0.135 0.547 -ATOM 15 H0E UNK 1 1.391 1.909 0.468 -ATOM 16 H0F UNK 1 -0.867 0.113 -0.541 -ATOM 17 H0G UNK 1 -0.886 1.882 -0.540 -ATOM 18 H0H UNK 1 -0.648 1.869 1.959 -ATOM 19 H0I UNK 1 -0.678 0.119 1.959 -ATOM 20 H0J UNK 1 -2.920 2.015 1.093 -ATOM 21 H0K UNK 1 -3.101 -0.033 -0.257 -ATOM 22 H0M UNK 1 -4.429 0.104 0.875 -ATOM 23 H0N UNK 1 -1.990 -1.645 1.487 -ATOM 24 H0O UNK 1 -3.417 -2.217 0.620 -ATOM 25 H0P UNK 1 -3.575 -1.642 2.284 -ATOM 26 H0Q UNK 1 -4.762 2.040 2.519 -ATOM 27 H0R UNK 1 -3.856 1.836 5.343 -ATOM 28 H0S UNK 1 -6.366 3.141 4.168 -ATOM 29 H0T UNK 1 -4.884 3.979 4.647 -ATOM 30 H0U UNK 1 -5.876 3.170 5.873 -ATOM 31 H0V UNK 1 -6.418 0.526 4.288 -ATOM 32 H0W UNK 1 -5.914 0.613 5.987 -ATOM 33 H0X UNK 1 -4.970 -0.333 4.823 -TER -CONECT 1 2 -CONECT 2 3 -CONECT 3 4 -CONECT 4 5 -CONECT 5 6 -CONECT 4 7 -CONECT 7 8 -CONECT 7 9 -CONECT 9 10 -CONECT 10 11 -CONECT 10 12 -CONECT 1 13 -CONECT 1 14 -CONECT 1 15 -CONECT 2 16 -CONECT 2 17 -CONECT 3 18 -CONECT 3 19 -CONECT 4 20 -CONECT 5 21 -CONECT 5 22 -CONECT 6 23 -CONECT 6 24 -CONECT 6 25 -CONECT 9 26 -CONECT 10 27 -CONECT 11 28 -CONECT 11 29 -CONECT 11 30 -CONECT 12 31 -CONECT 12 32 -CONECT 12 33 -END diff --git a/PNIPAM_example_validation/monomers/UNK_460A12_PolyTop.itp b/PNIPAM_example_validation/monomers/UNK_460A12_PolyTop.itp deleted file mode 100644 index 3bc9dd6..0000000 --- a/PNIPAM_example_validation/monomers/UNK_460A12_PolyTop.itp +++ /dev/null @@ -1,301 +0,0 @@ -[ atoms ] -; nr type resnr residue atom cgnr charge mass - 1 opls_800 1 UNK C00 1 -0.2389 12.0110 - 2 opls_801 1 UNK C01 1 -0.1779 12.0110 - 3 opls_802 1 UNK C02 1 -0.1480 12.0110 - 4 opls_803 1 UNK C03 1 -0.0740 12.0110 - 5 opls_804 1 UNK C04 1 -0.1639 12.0110 - 6 opls_805 1 UNK C05 1 -0.2400 12.0110 - 7 opls_806 1 UNK C06 1 0.5000 12.0110 - 8 opls_807 1 UNK O07 1 -0.5000 15.9990 - 9 opls_808 1 UNK N08 1 -0.5000 14.0070 - 10 opls_809 1 UNK C09 1 0.1400 12.0110 - 11 opls_810 1 UNK C0A 1 -0.2220 12.0110 - 12 opls_810 1 UNK C0B 1 -0.2220 12.0110 - 13 opls_812 1 UNK H0C 1 0.0828 1.0080 - 14 opls_813 1 UNK H0D 1 0.0828 1.0080 - 15 opls_814 1 UNK H0E 1 0.0828 1.0080 - 16 opls_815 1 UNK H0F 1 0.0871 1.0080 - 17 opls_816 1 UNK H0G 1 0.0871 1.0080 - 18 opls_818 1 UNK H0H 1 0.0740 1.0080 - 19 opls_818 1 UNK H0I 1 0.0740 1.0080 - 20 opls_817 1 UNK H0J 1 0.0740 1.0080 - 21 opls_820 1 UNK H0K 1 0.0888 1.0080 - 22 opls_821 1 UNK H0M 1 0.0888 1.0080 - 23 opls_822 1 UNK H0N 1 0.0886 1.0080 - 24 opls_823 1 UNK H0O 1 0.0886 1.0080 - 25 opls_824 1 UNK H0P 1 0.0886 1.0080 - 26 opls_825 1 UNK H0Q 1 0.3000 1.0080 - 27 opls_817 1 UNK H0R 1 0.0600 1.0080 - 28 opls_817 1 UNK H0S 1 0.0740 1.0080 - 29 opls_817 1 UNK H0T 1 0.0740 1.0080 - 30 opls_817 1 UNK H0U 1 0.0740 1.0080 - 31 opls_817 1 UNK H0V 1 0.0740 1.0080 - 32 opls_817 1 UNK H0W 1 0.0740 1.0080 - 33 opls_817 1 UNK H0X 2 0.0740 1.0080 -[ bonds ] - 2 1 1 0.1529 224262.400 - 3 2 1 0.1529 224262.400 - 4 3 1 0.1529 224262.400 - 5 4 1 0.1529 224262.400 - 6 5 1 0.1529 224262.400 - 7 4 1 0.1522 265265.600 - 8 7 1 0.1229 476976.000 - 9 7 1 0.1335 410032.000 - 10 9 1 0.1449 282001.600 - 11 10 1 0.1529 224262.400 - 12 10 1 0.1529 224262.400 - 13 1 1 0.1090 284512.000 - 14 1 1 0.1090 284512.000 - 15 1 1 0.1090 284512.000 - 16 2 1 0.1090 284512.000 - 17 2 1 0.1090 284512.000 - 18 3 1 0.1090 284512.000 - 19 3 1 0.1090 284512.000 - 20 4 1 0.1090 284512.000 - 21 5 1 0.1090 284512.000 - 22 5 1 0.1090 284512.000 - 23 6 1 0.1090 284512.000 - 24 6 1 0.1090 284512.000 - 25 6 1 0.1090 284512.000 - 26 9 1 0.1010 363171.200 - 27 10 1 0.1090 284512.000 - 28 11 1 0.1090 284512.000 - 29 11 1 0.1090 284512.000 - 30 11 1 0.1090 284512.000 - 31 12 1 0.1090 284512.000 - 32 12 1 0.1090 284512.000 - 33 12 1 0.1090 284512.000 - -[ angles ] -; ai aj ak funct c0 c1 c2 c3 - 1 2 3 1 112.700 488.273 - 2 3 4 1 112.700 488.273 - 3 4 5 1 112.700 488.273 - 4 5 6 1 112.700 488.273 - 3 4 7 1 111.100 527.184 - 4 7 8 1 120.400 669.440 - 4 7 9 1 116.600 585.760 - 7 9 10 1 121.900 418.400 - 9 10 11 1 109.700 669.440 - 9 10 12 1 109.700 669.440 - 2 1 13 1 110.700 313.800 - 2 1 14 1 110.700 313.800 - 2 1 15 1 110.700 313.800 - 1 2 16 1 110.700 313.800 - 1 2 17 1 110.700 313.800 - 2 3 18 1 110.700 313.800 - 2 3 19 1 110.700 313.800 - 3 4 20 1 110.700 313.800 - 4 5 21 1 110.700 313.800 - 4 5 22 1 110.700 313.800 - 5 6 23 1 110.700 313.800 - 5 6 24 1 110.700 313.800 - 5 6 25 1 110.700 313.800 - 7 9 26 1 119.800 292.880 - 9 10 27 1 109.500 292.880 - 10 11 28 1 110.700 313.800 - 10 11 29 1 110.700 313.800 - 10 11 30 1 110.700 313.800 - 10 12 31 1 110.700 313.800 - 10 12 32 1 110.700 313.800 - 10 12 33 1 110.700 313.800 - 11 10 12 1 112.700 488.273 - 11 10 27 1 110.700 313.800 - 31 12 33 1 107.800 276.144 - 13 1 14 1 107.800 276.144 - 5 4 7 1 111.100 527.184 - 31 12 32 1 107.800 276.144 - 6 5 22 1 110.700 313.800 - 21 5 22 1 107.800 276.144 - 3 2 17 1 110.700 313.800 - 12 10 27 1 110.700 313.800 - 28 11 29 1 107.800 276.144 - 4 3 19 1 110.700 313.800 - 29 11 30 1 107.800 276.144 - 8 7 9 1 122.900 669.440 - 7 4 20 1 109.500 292.880 - 28 11 30 1 107.800 276.144 - 32 12 33 1 107.800 276.144 - 3 2 16 1 110.700 313.800 - 18 3 19 1 107.800 276.144 - 4 3 18 1 110.700 313.800 - 16 2 17 1 107.800 276.144 - 14 1 15 1 107.800 276.144 - 23 6 24 1 107.800 276.144 - 6 5 21 1 110.700 313.800 - 5 4 20 1 110.700 313.800 - 10 9 26 1 118.400 317.984 - 24 6 25 1 107.800 276.144 - 23 6 25 1 107.800 276.144 - 13 1 15 1 107.800 276.144 - -[ dihedrals ] -; IMPROPER DIHEDRAL ANGLES -; ai aj ak al funct c0 c1 c2 c3 c4 c5 - 26 9 7 10 4 180.000 10.460 2 - 9 7 4 8 4 180.000 43.932 2 - -[ dihedrals ] -; PROPER DIHEDRAL ANGLES -; ai aj ak al funct c0 c1 c2 c3 c4 c5 - 7 4 5 6 3 -4.960 6.286 1.310 -2.636 -0.000 0.000 - 7 4 3 2 3 -4.960 6.286 1.310 -2.636 -0.000 0.000 - 4 3 2 1 3 0.518787 -0.230192 0.896807 -1.49134 0.00000 0.00000 - 5 4 3 2 3 0.518787 -0.230192 0.896807 -1.49134 0.00000 0.00000 - 6 5 4 3 3 0.518787 -0.230192 0.896807 -1.49134 0.00000 0.00000 - 11 10 9 7 3 1.933 0.000 -1.933 -0.000 -0.000 0.000 - 12 10 9 7 3 1.933 0.000 -1.933 -0.000 -0.000 0.000 - 10 9 7 4 3 30.288 -4.812 -25.476 -0.000 -0.000 0.000 - 10 9 7 8 3 25.476 0.000 -25.476 -0.000 -0.000 0.000 - 26 9 7 4 3 20.502 0.000 -20.502 -0.000 -0.000 0.000 - 26 9 7 8 3 20.502 0.000 -20.502 -0.000 -0.000 0.000 - 26 9 10 11 3 0.000 0.000 0.000 -0.000 -0.000 0.000 - 26 9 10 12 3 0.000 0.000 0.000 -0.000 -0.000 0.000 - 20 4 7 9 3 0.000 0.000 0.000 -0.000 -0.000 0.000 - 20 4 7 8 3 0.000 0.000 0.000 -0.000 -0.000 0.000 - 22 5 4 7 3 -0.209 -0.628 0.000 0.837 -0.000 0.000 - 19 3 4 7 3 -0.209 -0.628 0.000 0.837 -0.000 0.000 - 18 3 4 7 3 -0.209 -0.628 0.000 0.837 -0.000 0.000 - 21 5 4 7 3 -0.209 -0.628 0.000 0.837 -0.000 0.000 - 30 11 10 12 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 15 1 2 3 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 29 11 10 12 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 22 5 4 3 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 24 6 5 4 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 32 12 10 11 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 14 1 2 3 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 31 12 10 11 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 20 4 5 6 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 17 2 3 4 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 19 3 4 5 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 19 3 2 1 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 20 4 3 2 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 33 12 10 11 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 18 3 4 5 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 23 6 5 4 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 18 3 2 1 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 13 1 2 3 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 21 5 4 3 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 28 11 10 12 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 16 2 3 4 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 25 6 5 4 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 29 11 10 27 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 25 6 5 21 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 18 3 2 17 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 19 3 2 16 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 20 4 3 19 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 18 3 2 16 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 33 12 10 27 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 31 12 10 27 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 16 2 1 15 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 17 2 1 14 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 16 2 1 14 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 17 2 1 13 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 25 6 5 22 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 24 6 5 21 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 28 11 10 27 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 23 6 5 22 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 30 11 10 27 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 21 5 4 20 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 19 3 2 17 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 20 4 3 18 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 23 6 5 21 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 22 5 4 20 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 24 6 5 22 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 17 2 1 15 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 16 2 1 13 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 32 12 10 27 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 33 12 10 9 3 0.971 2.912 0.000 -3.883 -0.000 0.000 - 31 12 10 9 3 0.971 2.912 0.000 -3.883 -0.000 0.000 - 28 11 10 9 3 0.971 2.912 0.000 -3.883 -0.000 0.000 - 32 12 10 9 3 0.971 2.912 0.000 -3.883 -0.000 0.000 - 29 11 10 9 3 0.971 2.912 0.000 -3.883 -0.000 0.000 - 30 11 10 9 3 0.971 2.912 0.000 -3.883 -0.000 0.000 - 27 10 9 7 3 0.000 0.000 0.000 -0.000 -0.000 0.000 - 27 10 9 26 3 0.000 0.000 0.000 -0.000 -0.000 0.000 - 9 7 4 3 3 0.734 -9.985 -0.791 10.042 -0.000 0.000 - 9 7 4 5 3 0.734 -9.985 -0.791 10.042 -0.000 0.000 - 8 7 4 5 3 0.000 0.000 0.000 -0.000 -0.000 0.000 - 8 7 4 3 3 0.000 0.000 0.000 -0.000 -0.000 0.000 - -[ pairs ] - 1 4 1 - 2 5 1 - 3 6 1 - 2 7 1 - 3 8 1 - 3 9 1 - 6 7 1 - 5 8 1 - 5 9 1 - 4 10 1 - 3 13 1 - 3 14 1 - 8 10 1 - 7 11 1 - 3 15 1 - 7 12 1 - 1 18 1 - 4 16 1 - 1 19 1 - 4 17 1 - 2 20 1 - 5 18 1 - 5 19 1 - 3 21 1 - 7 18 1 - 3 22 1 - 7 19 1 - 6 20 1 - 4 23 1 - 8 20 1 - 7 21 1 - 4 24 1 - 13 16 1 - 9 20 1 - 7 22 1 - 4 25 1 - 14 16 1 - 13 17 1 - 4 26 1 - 15 16 1 - 14 17 1 - 15 17 1 - 16 18 1 - 8 26 1 - 7 27 1 - 17 18 1 - 16 19 1 - 17 19 1 - 11 26 1 - 9 28 1 - 18 20 1 - 12 26 1 - 9 29 1 - 19 20 1 - 9 30 1 - 12 28 1 - 9 31 1 - 20 21 1 - 12 29 1 - 9 32 1 - 20 22 1 - 12 30 1 - 11 31 1 - 9 33 1 - 11 32 1 - 21 23 1 - 11 33 1 - 22 23 1 - 21 24 1 - 22 24 1 - 21 25 1 - 22 25 1 - 26 27 1 - 27 28 1 - 27 29 1 - 27 30 1 - 27 31 1 - 27 32 1 - 27 33 1 diff --git a/PNIPAM_example_validation/nvt_300.mdp b/PNIPAM_example_validation/nvt_300.mdp deleted file mode 100644 index c607fda..0000000 --- a/PNIPAM_example_validation/nvt_300.mdp +++ /dev/null @@ -1,47 +0,0 @@ -;First equilibration (NVT) - -title = molecular dynamics -constraints = all-bonds -define = -DPOSRES - -integrator = md -dt = 0.001 -nsteps = 500000 - -nstenergy = 200 -nstlog = 2000 -nstxout-compressed = 10000 - -cutoff-scheme = Verlet -ns_type = grid -nstlist = 10 - -coulombtype = PME -rcoulomb = 1.0 -pme_order = 4 -fourierspacing = 0.12 - -vdwtype = Cut-off -rvdw = 1.0 -DispCorr = EnerPres - -; Berendsen temperature coupling is on in two groups -Tcoupl = v-rescale -tau_t = 0.1 -tc-grps = system -ref_t = 300 - -; Generate velocites is on at 300 K. -gen_vel = yes -gen_temp = 300 -gen_seed = -1 - -pcoupl = no ; no pressure coupling in NVT - -; Periodic boundary conditions -pbc = xyz ; 3-D PBC - -; Type of constraint algorithm -constraint-algorithm = lincs -lincs_iter = 1 ; accuracy of LINCS -lincs_order = 4 ; also related to accuracy diff --git a/PNIPAM_example_validation/polymers/30mer.itp b/PNIPAM_example_validation/polymers/30mer.itp deleted file mode 100644 index 7b02164..0000000 --- a/PNIPAM_example_validation/polymers/30mer.itp +++ /dev/null @@ -1,4796 +0,0 @@ -;----------------------------TITLE ----------------------------------------------------------------------------------------- -; UNK_460A12 -; -[ atoms ] - 1 opls_800 1 UNK C00 1 -0.238029 12.0110 - 2 opls_801 1 UNK C01 2 -0.177029 12.0110 - 3 opls_802 1 UNK C02 3 -0.147129 12.0110 - 4 opls_803 1 UNK C03 4 -0.073129 12.0110 - 5 opls_806 1 UNK C06 5 0.500871 12.0110 - 6 opls_807 1 UNK O07 6 -0.499129 15.9990 - 7 opls_808 1 UNK N08 7 -0.499129 14.0070 - 8 opls_809 1 UNK C09 8 0.140871 12.0110 - 9 opls_810 1 UNK C0A 9 -0.221129 12.0110 - 10 opls_810 1 UNK C0B 10 -0.221129 12.0110 - 11 opls_812 1 UNK H0C 11 0.083671 1.0080 - 12 opls_813 1 UNK H0D 12 0.083671 1.0080 - 13 opls_814 1 UNK H0E 13 0.083671 1.0080 - 14 opls_815 1 UNK H0F 14 0.087971 1.0080 - 15 opls_816 1 UNK H0G 15 0.087971 1.0080 - 16 opls_818 1 UNK H0H 16 0.074871 1.0080 - 17 opls_818 1 UNK H0I 17 0.074871 1.0080 - 18 opls_817 1 UNK H0J 18 0.074871 1.0080 - 19 opls_825 1 UNK H0Q 19 0.300871 1.0080 - 20 opls_817 1 UNK H0R 20 0.060871 1.0080 - 21 opls_817 1 UNK H0S 21 0.074871 1.0080 - 22 opls_817 1 UNK H0T 22 0.074871 1.0080 - 23 opls_817 1 UNK H0U 23 0.074871 1.0080 - 24 opls_817 1 UNK H0V 24 0.074871 1.0080 - 25 opls_817 1 UNK H0W 25 0.074871 1.0080 - 26 opls_817 1 UNK H0X 26 0.074871 1.0080 - 27 opls_802 2 UNK C02 27 -0.145987 12.0110 - 28 opls_803 2 UNK C03 28 -0.071987 12.0110 - 29 opls_806 2 UNK C06 29 0.502013 12.0110 - 30 opls_807 2 UNK O07 30 -0.497987 15.9990 - 31 opls_808 2 UNK N08 31 -0.497987 14.0070 - 32 opls_809 2 UNK C09 32 0.142013 12.0110 - 33 opls_810 2 UNK C0A 33 -0.219987 12.0110 - 34 opls_810 2 UNK C0B 34 -0.219987 12.0110 - 35 opls_818 2 UNK H0H 35 0.076013 1.0080 - 36 opls_818 2 UNK H0I 36 0.076013 1.0080 - 37 opls_817 2 UNK H0J 37 0.076013 1.0080 - 38 opls_825 2 UNK H0Q 38 0.302013 1.0080 - 39 opls_817 2 UNK H0R 39 0.062013 1.0080 - 40 opls_817 2 UNK H0S 40 0.076013 1.0080 - 41 opls_817 2 UNK H0T 41 0.076013 1.0080 - 42 opls_817 2 UNK H0U 42 0.076013 1.0080 - 43 opls_817 2 UNK H0V 43 0.076013 1.0080 - 44 opls_817 2 UNK H0W 44 0.076013 1.0080 - 45 opls_817 2 UNK H0X 45 0.076013 1.0080 - 46 opls_802 3 UNK C02 46 -0.145673 12.0110 - 47 opls_803 3 UNK C03 47 -0.071673 12.0110 - 48 opls_806 3 UNK C06 48 0.502327 12.0110 - 49 opls_807 3 UNK O07 49 -0.497673 15.9990 - 50 opls_808 3 UNK N08 50 -0.497673 14.0070 - 51 opls_809 3 UNK C09 51 0.142327 12.0110 - 52 opls_810 3 UNK C0A 52 -0.219673 12.0110 - 53 opls_810 3 UNK C0B 53 -0.219673 12.0110 - 54 opls_818 3 UNK H0H 54 0.076327 1.0080 - 55 opls_818 3 UNK H0I 55 0.076327 1.0080 - 56 opls_817 3 UNK H0J 56 0.076327 1.0080 - 57 opls_825 3 UNK H0Q 57 0.302327 1.0080 - 58 opls_817 3 UNK H0R 58 0.062327 1.0080 - 59 opls_817 3 UNK H0S 59 0.076327 1.0080 - 60 opls_817 3 UNK H0T 60 0.076327 1.0080 - 61 opls_817 3 UNK H0U 61 0.076327 1.0080 - 62 opls_817 3 UNK H0V 62 0.076327 1.0080 - 63 opls_817 3 UNK H0W 63 0.076327 1.0080 - 64 opls_817 3 UNK H0X 64 0.076327 1.0080 - 65 opls_802 4 UNK C02 65 -0.145625 12.0110 - 66 opls_803 4 UNK C03 66 -0.071625 12.0110 - 67 opls_806 4 UNK C06 67 0.502375 12.0110 - 68 opls_807 4 UNK O07 68 -0.497625 15.9990 - 69 opls_808 4 UNK N08 69 -0.497625 14.0070 - 70 opls_809 4 UNK C09 70 0.142375 12.0110 - 71 opls_810 4 UNK C0A 71 -0.219625 12.0110 - 72 opls_810 4 UNK C0B 72 -0.219625 12.0110 - 73 opls_818 4 UNK H0H 73 0.076375 1.0080 - 74 opls_818 4 UNK H0I 74 0.076375 1.0080 - 75 opls_817 4 UNK H0J 75 0.076375 1.0080 - 76 opls_825 4 UNK H0Q 76 0.302375 1.0080 - 77 opls_817 4 UNK H0R 77 0.062375 1.0080 - 78 opls_817 4 UNK H0S 78 0.076375 1.0080 - 79 opls_817 4 UNK H0T 79 0.076375 1.0080 - 80 opls_817 4 UNK H0U 80 0.076375 1.0080 - 81 opls_817 4 UNK H0V 81 0.076375 1.0080 - 82 opls_817 4 UNK H0W 82 0.076375 1.0080 - 83 opls_817 4 UNK H0X 83 0.076375 1.0080 - 84 opls_802 5 UNK C02 84 -0.145617 12.0110 - 85 opls_803 5 UNK C03 85 -0.071617 12.0110 - 86 opls_806 5 UNK C06 86 0.502383 12.0110 - 87 opls_807 5 UNK O07 87 -0.497617 15.9990 - 88 opls_808 5 UNK N08 88 -0.497617 14.0070 - 89 opls_809 5 UNK C09 89 0.142383 12.0110 - 90 opls_810 5 UNK C0A 90 -0.219617 12.0110 - 91 opls_810 5 UNK C0B 91 -0.219617 12.0110 - 92 opls_818 5 UNK H0H 92 0.076383 1.0080 - 93 opls_818 5 UNK H0I 93 0.076383 1.0080 - 94 opls_817 5 UNK H0J 94 0.076383 1.0080 - 95 opls_825 5 UNK H0Q 95 0.302383 1.0080 - 96 opls_817 5 UNK H0R 96 0.062383 1.0080 - 97 opls_817 5 UNK H0S 97 0.076383 1.0080 - 98 opls_817 5 UNK H0T 98 0.076383 1.0080 - 99 opls_817 5 UNK H0U 99 0.076383 1.0080 - 100 opls_817 5 UNK H0V 100 0.076383 1.0080 - 101 opls_817 5 UNK H0W 101 0.076383 1.0080 - 102 opls_817 5 UNK H0X 102 0.076383 1.0080 - 103 opls_802 6 UNK C02 103 -0.145616 12.0110 - 104 opls_803 6 UNK C03 104 -0.071616 12.0110 - 105 opls_806 6 UNK C06 105 0.502384 12.0110 - 106 opls_807 6 UNK O07 106 -0.497616 15.9990 - 107 opls_808 6 UNK N08 107 -0.497616 14.0070 - 108 opls_809 6 UNK C09 108 0.142384 12.0110 - 109 opls_810 6 UNK C0A 109 -0.219616 12.0110 - 110 opls_810 6 UNK C0B 110 -0.219616 12.0110 - 111 opls_818 6 UNK H0H 111 0.076384 1.0080 - 112 opls_818 6 UNK H0I 112 0.076384 1.0080 - 113 opls_817 6 UNK H0J 113 0.076384 1.0080 - 114 opls_825 6 UNK H0Q 114 0.302384 1.0080 - 115 opls_817 6 UNK H0R 115 0.062384 1.0080 - 116 opls_817 6 UNK H0S 116 0.076384 1.0080 - 117 opls_817 6 UNK H0T 117 0.076384 1.0080 - 118 opls_817 6 UNK H0U 118 0.076384 1.0080 - 119 opls_817 6 UNK H0V 119 0.076384 1.0080 - 120 opls_817 6 UNK H0W 120 0.076384 1.0080 - 121 opls_817 6 UNK H0X 121 0.076384 1.0080 - 122 opls_802 7 UNK C02 122 -0.145616 12.0110 - 123 opls_803 7 UNK C03 123 -0.071616 12.0110 - 124 opls_806 7 UNK C06 124 0.502384 12.0110 - 125 opls_807 7 UNK O07 125 -0.497616 15.9990 - 126 opls_808 7 UNK N08 126 -0.497616 14.0070 - 127 opls_809 7 UNK C09 127 0.142384 12.0110 - 128 opls_810 7 UNK C0A 128 -0.219616 12.0110 - 129 opls_810 7 UNK C0B 129 -0.219616 12.0110 - 130 opls_818 7 UNK H0H 130 0.076384 1.0080 - 131 opls_818 7 UNK H0I 131 0.076384 1.0080 - 132 opls_817 7 UNK H0J 132 0.076384 1.0080 - 133 opls_825 7 UNK H0Q 133 0.302384 1.0080 - 134 opls_817 7 UNK H0R 134 0.062384 1.0080 - 135 opls_817 7 UNK H0S 135 0.076384 1.0080 - 136 opls_817 7 UNK H0T 136 0.076384 1.0080 - 137 opls_817 7 UNK H0U 137 0.076384 1.0080 - 138 opls_817 7 UNK H0V 138 0.076384 1.0080 - 139 opls_817 7 UNK H0W 139 0.076384 1.0080 - 140 opls_817 7 UNK H0X 140 0.076384 1.0080 - 141 opls_802 8 UNK C02 141 -0.145616 12.0110 - 142 opls_803 8 UNK C03 142 -0.071616 12.0110 - 143 opls_806 8 UNK C06 143 0.502384 12.0110 - 144 opls_807 8 UNK O07 144 -0.497616 15.9990 - 145 opls_808 8 UNK N08 145 -0.497616 14.0070 - 146 opls_809 8 UNK C09 146 0.142384 12.0110 - 147 opls_810 8 UNK C0A 147 -0.219616 12.0110 - 148 opls_810 8 UNK C0B 148 -0.219616 12.0110 - 149 opls_818 8 UNK H0H 149 0.076384 1.0080 - 150 opls_818 8 UNK H0I 150 0.076384 1.0080 - 151 opls_817 8 UNK H0J 151 0.076384 1.0080 - 152 opls_825 8 UNK H0Q 152 0.302384 1.0080 - 153 opls_817 8 UNK H0R 153 0.062384 1.0080 - 154 opls_817 8 UNK H0S 154 0.076384 1.0080 - 155 opls_817 8 UNK H0T 155 0.076384 1.0080 - 156 opls_817 8 UNK H0U 156 0.076384 1.0080 - 157 opls_817 8 UNK H0V 157 0.076384 1.0080 - 158 opls_817 8 UNK H0W 158 0.076384 1.0080 - 159 opls_817 8 UNK H0X 159 0.076384 1.0080 - 160 opls_802 9 UNK C02 160 -0.145616 12.0110 - 161 opls_803 9 UNK C03 161 -0.071616 12.0110 - 162 opls_806 9 UNK C06 162 0.502384 12.0110 - 163 opls_807 9 UNK O07 163 -0.497616 15.9990 - 164 opls_808 9 UNK N08 164 -0.497616 14.0070 - 165 opls_809 9 UNK C09 165 0.142384 12.0110 - 166 opls_810 9 UNK C0A 166 -0.219616 12.0110 - 167 opls_810 9 UNK C0B 167 -0.219616 12.0110 - 168 opls_818 9 UNK H0H 168 0.076384 1.0080 - 169 opls_818 9 UNK H0I 169 0.076384 1.0080 - 170 opls_817 9 UNK H0J 170 0.076384 1.0080 - 171 opls_825 9 UNK H0Q 171 0.302384 1.0080 - 172 opls_817 9 UNK H0R 172 0.062384 1.0080 - 173 opls_817 9 UNK H0S 173 0.076384 1.0080 - 174 opls_817 9 UNK H0T 174 0.076384 1.0080 - 175 opls_817 9 UNK H0U 175 0.076384 1.0080 - 176 opls_817 9 UNK H0V 176 0.076384 1.0080 - 177 opls_817 9 UNK H0W 177 0.076384 1.0080 - 178 opls_817 9 UNK H0X 178 0.076384 1.0080 - 179 opls_802 10 UNK C02 179 -0.145616 12.0110 - 180 opls_803 10 UNK C03 180 -0.071616 12.0110 - 181 opls_806 10 UNK C06 181 0.502384 12.0110 - 182 opls_807 10 UNK O07 182 -0.497616 15.9990 - 183 opls_808 10 UNK N08 183 -0.497616 14.0070 - 184 opls_809 10 UNK C09 184 0.142384 12.0110 - 185 opls_810 10 UNK C0A 185 -0.219616 12.0110 - 186 opls_810 10 UNK C0B 186 -0.219616 12.0110 - 187 opls_818 10 UNK H0H 187 0.076384 1.0080 - 188 opls_818 10 UNK H0I 188 0.076384 1.0080 - 189 opls_817 10 UNK H0J 189 0.076384 1.0080 - 190 opls_825 10 UNK H0Q 190 0.302384 1.0080 - 191 opls_817 10 UNK H0R 191 0.062384 1.0080 - 192 opls_817 10 UNK H0S 192 0.076384 1.0080 - 193 opls_817 10 UNK H0T 193 0.076384 1.0080 - 194 opls_817 10 UNK H0U 194 0.076384 1.0080 - 195 opls_817 10 UNK H0V 195 0.076384 1.0080 - 196 opls_817 10 UNK H0W 196 0.076384 1.0080 - 197 opls_817 10 UNK H0X 197 0.076384 1.0080 - 198 opls_802 11 UNK C02 198 -0.145616 12.0110 - 199 opls_803 11 UNK C03 199 -0.071616 12.0110 - 200 opls_806 11 UNK C06 200 0.502384 12.0110 - 201 opls_807 11 UNK O07 201 -0.497616 15.9990 - 202 opls_808 11 UNK N08 202 -0.497616 14.0070 - 203 opls_809 11 UNK C09 203 0.142384 12.0110 - 204 opls_810 11 UNK C0A 204 -0.219616 12.0110 - 205 opls_810 11 UNK C0B 205 -0.219616 12.0110 - 206 opls_818 11 UNK H0H 206 0.076384 1.0080 - 207 opls_818 11 UNK H0I 207 0.076384 1.0080 - 208 opls_817 11 UNK H0J 208 0.076384 1.0080 - 209 opls_825 11 UNK H0Q 209 0.302384 1.0080 - 210 opls_817 11 UNK H0R 210 0.062384 1.0080 - 211 opls_817 11 UNK H0S 211 0.076384 1.0080 - 212 opls_817 11 UNK H0T 212 0.076384 1.0080 - 213 opls_817 11 UNK H0U 213 0.076384 1.0080 - 214 opls_817 11 UNK H0V 214 0.076384 1.0080 - 215 opls_817 11 UNK H0W 215 0.076384 1.0080 - 216 opls_817 11 UNK H0X 216 0.076384 1.0080 - 217 opls_802 12 UNK C02 217 -0.145616 12.0110 - 218 opls_803 12 UNK C03 218 -0.071616 12.0110 - 219 opls_806 12 UNK C06 219 0.502384 12.0110 - 220 opls_807 12 UNK O07 220 -0.497616 15.9990 - 221 opls_808 12 UNK N08 221 -0.497616 14.0070 - 222 opls_809 12 UNK C09 222 0.142384 12.0110 - 223 opls_810 12 UNK C0A 223 -0.219616 12.0110 - 224 opls_810 12 UNK C0B 224 -0.219616 12.0110 - 225 opls_818 12 UNK H0H 225 0.076384 1.0080 - 226 opls_818 12 UNK H0I 226 0.076384 1.0080 - 227 opls_817 12 UNK H0J 227 0.076384 1.0080 - 228 opls_825 12 UNK H0Q 228 0.302384 1.0080 - 229 opls_817 12 UNK H0R 229 0.062384 1.0080 - 230 opls_817 12 UNK H0S 230 0.076384 1.0080 - 231 opls_817 12 UNK H0T 231 0.076384 1.0080 - 232 opls_817 12 UNK H0U 232 0.076384 1.0080 - 233 opls_817 12 UNK H0V 233 0.076384 1.0080 - 234 opls_817 12 UNK H0W 234 0.076384 1.0080 - 235 opls_817 12 UNK H0X 235 0.076384 1.0080 - 236 opls_802 13 UNK C02 236 -0.145616 12.0110 - 237 opls_803 13 UNK C03 237 -0.071616 12.0110 - 238 opls_806 13 UNK C06 238 0.502384 12.0110 - 239 opls_807 13 UNK O07 239 -0.497616 15.9990 - 240 opls_808 13 UNK N08 240 -0.497616 14.0070 - 241 opls_809 13 UNK C09 241 0.142384 12.0110 - 242 opls_810 13 UNK C0A 242 -0.219616 12.0110 - 243 opls_810 13 UNK C0B 243 -0.219616 12.0110 - 244 opls_818 13 UNK H0H 244 0.076384 1.0080 - 245 opls_818 13 UNK H0I 245 0.076384 1.0080 - 246 opls_817 13 UNK H0J 246 0.076384 1.0080 - 247 opls_825 13 UNK H0Q 247 0.302384 1.0080 - 248 opls_817 13 UNK H0R 248 0.062384 1.0080 - 249 opls_817 13 UNK H0S 249 0.076384 1.0080 - 250 opls_817 13 UNK H0T 250 0.076384 1.0080 - 251 opls_817 13 UNK H0U 251 0.076384 1.0080 - 252 opls_817 13 UNK H0V 252 0.076384 1.0080 - 253 opls_817 13 UNK H0W 253 0.076384 1.0080 - 254 opls_817 13 UNK H0X 254 0.076384 1.0080 - 255 opls_802 14 UNK C02 255 -0.145616 12.0110 - 256 opls_803 14 UNK C03 256 -0.071616 12.0110 - 257 opls_806 14 UNK C06 257 0.502384 12.0110 - 258 opls_807 14 UNK O07 258 -0.497616 15.9990 - 259 opls_808 14 UNK N08 259 -0.497616 14.0070 - 260 opls_809 14 UNK C09 260 0.142384 12.0110 - 261 opls_810 14 UNK C0A 261 -0.219616 12.0110 - 262 opls_810 14 UNK C0B 262 -0.219616 12.0110 - 263 opls_818 14 UNK H0H 263 0.076384 1.0080 - 264 opls_818 14 UNK H0I 264 0.076384 1.0080 - 265 opls_817 14 UNK H0J 265 0.076384 1.0080 - 266 opls_825 14 UNK H0Q 266 0.302384 1.0080 - 267 opls_817 14 UNK H0R 267 0.062384 1.0080 - 268 opls_817 14 UNK H0S 268 0.076384 1.0080 - 269 opls_817 14 UNK H0T 269 0.076384 1.0080 - 270 opls_817 14 UNK H0U 270 0.076384 1.0080 - 271 opls_817 14 UNK H0V 271 0.076384 1.0080 - 272 opls_817 14 UNK H0W 272 0.076384 1.0080 - 273 opls_817 14 UNK H0X 273 0.076384 1.0080 - 274 opls_802 15 UNK C02 274 -0.145616 12.0110 - 275 opls_803 15 UNK C03 275 -0.071616 12.0110 - 276 opls_806 15 UNK C06 276 0.502384 12.0110 - 277 opls_807 15 UNK O07 277 -0.497616 15.9990 - 278 opls_808 15 UNK N08 278 -0.497616 14.0070 - 279 opls_809 15 UNK C09 279 0.142384 12.0110 - 280 opls_810 15 UNK C0A 280 -0.219616 12.0110 - 281 opls_810 15 UNK C0B 281 -0.219616 12.0110 - 282 opls_818 15 UNK H0H 282 0.076384 1.0080 - 283 opls_818 15 UNK H0I 283 0.076384 1.0080 - 284 opls_817 15 UNK H0J 284 0.076384 1.0080 - 285 opls_825 15 UNK H0Q 285 0.302384 1.0080 - 286 opls_817 15 UNK H0R 286 0.062384 1.0080 - 287 opls_817 15 UNK H0S 287 0.076384 1.0080 - 288 opls_817 15 UNK H0T 288 0.076384 1.0080 - 289 opls_817 15 UNK H0U 289 0.076384 1.0080 - 290 opls_817 15 UNK H0V 290 0.076384 1.0080 - 291 opls_817 15 UNK H0W 291 0.076384 1.0080 - 292 opls_817 15 UNK H0X 292 0.076384 1.0080 - 293 opls_802 16 UNK C02 293 -0.145616 12.0110 - 294 opls_803 16 UNK C03 294 -0.071616 12.0110 - 295 opls_806 16 UNK C06 295 0.502384 12.0110 - 296 opls_807 16 UNK O07 296 -0.497616 15.9990 - 297 opls_808 16 UNK N08 297 -0.497616 14.0070 - 298 opls_809 16 UNK C09 298 0.142384 12.0110 - 299 opls_810 16 UNK C0A 299 -0.219616 12.0110 - 300 opls_810 16 UNK C0B 300 -0.219616 12.0110 - 301 opls_818 16 UNK H0H 301 0.076384 1.0080 - 302 opls_818 16 UNK H0I 302 0.076384 1.0080 - 303 opls_817 16 UNK H0J 303 0.076384 1.0080 - 304 opls_825 16 UNK H0Q 304 0.302384 1.0080 - 305 opls_817 16 UNK H0R 305 0.062384 1.0080 - 306 opls_817 16 UNK H0S 306 0.076384 1.0080 - 307 opls_817 16 UNK H0T 307 0.076384 1.0080 - 308 opls_817 16 UNK H0U 308 0.076384 1.0080 - 309 opls_817 16 UNK H0V 309 0.076384 1.0080 - 310 opls_817 16 UNK H0W 310 0.076384 1.0080 - 311 opls_817 16 UNK H0X 311 0.076384 1.0080 - 312 opls_802 17 UNK C02 312 -0.145616 12.0110 - 313 opls_803 17 UNK C03 313 -0.071616 12.0110 - 314 opls_806 17 UNK C06 314 0.502384 12.0110 - 315 opls_807 17 UNK O07 315 -0.497616 15.9990 - 316 opls_808 17 UNK N08 316 -0.497616 14.0070 - 317 opls_809 17 UNK C09 317 0.142384 12.0110 - 318 opls_810 17 UNK C0A 318 -0.219616 12.0110 - 319 opls_810 17 UNK C0B 319 -0.219616 12.0110 - 320 opls_818 17 UNK H0H 320 0.076384 1.0080 - 321 opls_818 17 UNK H0I 321 0.076384 1.0080 - 322 opls_817 17 UNK H0J 322 0.076384 1.0080 - 323 opls_825 17 UNK H0Q 323 0.302384 1.0080 - 324 opls_817 17 UNK H0R 324 0.062384 1.0080 - 325 opls_817 17 UNK H0S 325 0.076384 1.0080 - 326 opls_817 17 UNK H0T 326 0.076384 1.0080 - 327 opls_817 17 UNK H0U 327 0.076384 1.0080 - 328 opls_817 17 UNK H0V 328 0.076384 1.0080 - 329 opls_817 17 UNK H0W 329 0.076384 1.0080 - 330 opls_817 17 UNK H0X 330 0.076384 1.0080 - 331 opls_802 18 UNK C02 331 -0.145616 12.0110 - 332 opls_803 18 UNK C03 332 -0.071616 12.0110 - 333 opls_806 18 UNK C06 333 0.502384 12.0110 - 334 opls_807 18 UNK O07 334 -0.497616 15.9990 - 335 opls_808 18 UNK N08 335 -0.497616 14.0070 - 336 opls_809 18 UNK C09 336 0.142384 12.0110 - 337 opls_810 18 UNK C0A 337 -0.219616 12.0110 - 338 opls_810 18 UNK C0B 338 -0.219616 12.0110 - 339 opls_818 18 UNK H0H 339 0.076384 1.0080 - 340 opls_818 18 UNK H0I 340 0.076384 1.0080 - 341 opls_817 18 UNK H0J 341 0.076384 1.0080 - 342 opls_825 18 UNK H0Q 342 0.302384 1.0080 - 343 opls_817 18 UNK H0R 343 0.062384 1.0080 - 344 opls_817 18 UNK H0S 344 0.076384 1.0080 - 345 opls_817 18 UNK H0T 345 0.076384 1.0080 - 346 opls_817 18 UNK H0U 346 0.076384 1.0080 - 347 opls_817 18 UNK H0V 347 0.076384 1.0080 - 348 opls_817 18 UNK H0W 348 0.076384 1.0080 - 349 opls_817 18 UNK H0X 349 0.076384 1.0080 - 350 opls_802 19 UNK C02 350 -0.145616 12.0110 - 351 opls_803 19 UNK C03 351 -0.071616 12.0110 - 352 opls_806 19 UNK C06 352 0.502384 12.0110 - 353 opls_807 19 UNK O07 353 -0.497616 15.9990 - 354 opls_808 19 UNK N08 354 -0.497616 14.0070 - 355 opls_809 19 UNK C09 355 0.142384 12.0110 - 356 opls_810 19 UNK C0A 356 -0.219616 12.0110 - 357 opls_810 19 UNK C0B 357 -0.219616 12.0110 - 358 opls_818 19 UNK H0H 358 0.076384 1.0080 - 359 opls_818 19 UNK H0I 359 0.076384 1.0080 - 360 opls_817 19 UNK H0J 360 0.076384 1.0080 - 361 opls_825 19 UNK H0Q 361 0.302384 1.0080 - 362 opls_817 19 UNK H0R 362 0.062384 1.0080 - 363 opls_817 19 UNK H0S 363 0.076384 1.0080 - 364 opls_817 19 UNK H0T 364 0.076384 1.0080 - 365 opls_817 19 UNK H0U 365 0.076384 1.0080 - 366 opls_817 19 UNK H0V 366 0.076384 1.0080 - 367 opls_817 19 UNK H0W 367 0.076384 1.0080 - 368 opls_817 19 UNK H0X 368 0.076384 1.0080 - 369 opls_802 20 UNK C02 369 -0.145616 12.0110 - 370 opls_803 20 UNK C03 370 -0.071616 12.0110 - 371 opls_806 20 UNK C06 371 0.502384 12.0110 - 372 opls_807 20 UNK O07 372 -0.497616 15.9990 - 373 opls_808 20 UNK N08 373 -0.497616 14.0070 - 374 opls_809 20 UNK C09 374 0.142384 12.0110 - 375 opls_810 20 UNK C0A 375 -0.219616 12.0110 - 376 opls_810 20 UNK C0B 376 -0.219616 12.0110 - 377 opls_818 20 UNK H0H 377 0.076384 1.0080 - 378 opls_818 20 UNK H0I 378 0.076384 1.0080 - 379 opls_817 20 UNK H0J 379 0.076384 1.0080 - 380 opls_825 20 UNK H0Q 380 0.302384 1.0080 - 381 opls_817 20 UNK H0R 381 0.062384 1.0080 - 382 opls_817 20 UNK H0S 382 0.076384 1.0080 - 383 opls_817 20 UNK H0T 383 0.076384 1.0080 - 384 opls_817 20 UNK H0U 384 0.076384 1.0080 - 385 opls_817 20 UNK H0V 385 0.076384 1.0080 - 386 opls_817 20 UNK H0W 386 0.076384 1.0080 - 387 opls_817 20 UNK H0X 387 0.076384 1.0080 - 388 opls_802 21 UNK C02 388 -0.145616 12.0110 - 389 opls_803 21 UNK C03 389 -0.071616 12.0110 - 390 opls_806 21 UNK C06 390 0.502384 12.0110 - 391 opls_807 21 UNK O07 391 -0.497616 15.9990 - 392 opls_808 21 UNK N08 392 -0.497616 14.0070 - 393 opls_809 21 UNK C09 393 0.142384 12.0110 - 394 opls_810 21 UNK C0A 394 -0.219616 12.0110 - 395 opls_810 21 UNK C0B 395 -0.219616 12.0110 - 396 opls_818 21 UNK H0H 396 0.076384 1.0080 - 397 opls_818 21 UNK H0I 397 0.076384 1.0080 - 398 opls_817 21 UNK H0J 398 0.076384 1.0080 - 399 opls_825 21 UNK H0Q 399 0.302384 1.0080 - 400 opls_817 21 UNK H0R 400 0.062384 1.0080 - 401 opls_817 21 UNK H0S 401 0.076384 1.0080 - 402 opls_817 21 UNK H0T 402 0.076384 1.0080 - 403 opls_817 21 UNK H0U 403 0.076384 1.0080 - 404 opls_817 21 UNK H0V 404 0.076384 1.0080 - 405 opls_817 21 UNK H0W 405 0.076384 1.0080 - 406 opls_817 21 UNK H0X 406 0.076384 1.0080 - 407 opls_802 22 UNK C02 407 -0.145616 12.0110 - 408 opls_803 22 UNK C03 408 -0.071616 12.0110 - 409 opls_806 22 UNK C06 409 0.502384 12.0110 - 410 opls_807 22 UNK O07 410 -0.497616 15.9990 - 411 opls_808 22 UNK N08 411 -0.497616 14.0070 - 412 opls_809 22 UNK C09 412 0.142384 12.0110 - 413 opls_810 22 UNK C0A 413 -0.219616 12.0110 - 414 opls_810 22 UNK C0B 414 -0.219616 12.0110 - 415 opls_818 22 UNK H0H 415 0.076384 1.0080 - 416 opls_818 22 UNK H0I 416 0.076384 1.0080 - 417 opls_817 22 UNK H0J 417 0.076384 1.0080 - 418 opls_825 22 UNK H0Q 418 0.302384 1.0080 - 419 opls_817 22 UNK H0R 419 0.062384 1.0080 - 420 opls_817 22 UNK H0S 420 0.076384 1.0080 - 421 opls_817 22 UNK H0T 421 0.076384 1.0080 - 422 opls_817 22 UNK H0U 422 0.076384 1.0080 - 423 opls_817 22 UNK H0V 423 0.076384 1.0080 - 424 opls_817 22 UNK H0W 424 0.076384 1.0080 - 425 opls_817 22 UNK H0X 425 0.076384 1.0080 - 426 opls_802 23 UNK C02 426 -0.145616 12.0110 - 427 opls_803 23 UNK C03 427 -0.071616 12.0110 - 428 opls_806 23 UNK C06 428 0.502384 12.0110 - 429 opls_807 23 UNK O07 429 -0.497616 15.9990 - 430 opls_808 23 UNK N08 430 -0.497616 14.0070 - 431 opls_809 23 UNK C09 431 0.142384 12.0110 - 432 opls_810 23 UNK C0A 432 -0.219616 12.0110 - 433 opls_810 23 UNK C0B 433 -0.219616 12.0110 - 434 opls_818 23 UNK H0H 434 0.076384 1.0080 - 435 opls_818 23 UNK H0I 435 0.076384 1.0080 - 436 opls_817 23 UNK H0J 436 0.076384 1.0080 - 437 opls_825 23 UNK H0Q 437 0.302384 1.0080 - 438 opls_817 23 UNK H0R 438 0.062384 1.0080 - 439 opls_817 23 UNK H0S 439 0.076384 1.0080 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142 141 3 0.734 -9.985 -0.791 10.042 -0.000 0.000 - 144 143 142 141 3 0.000 0.000 0.000 -0.000 -0.000 0.000 - 170 161 160 142 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 162 161 160 142 3 -4.960 6.286 1.310 -2.636 -0.000 0.000 - 179 161 160 142 3 0.519 -0.230 0.897 -1.491 0.000 0.000 - 145 143 142 160 3 0.734 -9.985 -0.791 10.042 -0.000 0.000 - 144 143 142 160 3 0.000 0.000 0.000 -0.000 -0.000 0.000 - 151 142 143 145 3 0.000 0.000 0.000 -0.000 -0.000 0.000 - 151 142 143 144 3 0.000 0.000 0.000 -0.000 -0.000 0.000 - 146 145 143 142 3 30.288 -4.812 -25.476 -0.000 -0.000 0.000 - 152 145 143 142 3 20.502 0.000 -20.502 -0.000 -0.000 0.000 - 152 145 143 144 3 20.502 0.000 -20.502 -0.000 -0.000 0.000 - 146 145 143 144 3 25.476 0.000 -25.476 -0.000 -0.000 0.000 - 153 146 145 143 3 0.000 0.000 0.000 -0.000 -0.000 0.000 - 147 146 145 143 3 1.933 0.000 -1.933 -0.000 -0.000 0.000 - 148 146 145 143 3 1.933 0.000 -1.933 -0.000 -0.000 0.000 - 152 145 146 148 3 0.000 0.000 0.000 -0.000 -0.000 0.000 - 159 148 146 145 3 0.971 2.912 0.000 -3.883 -0.000 0.000 - 157 148 146 145 3 0.971 2.912 0.000 -3.883 -0.000 0.000 - 158 148 146 145 3 0.971 2.912 0.000 -3.883 -0.000 0.000 - 153 146 145 152 3 0.000 0.000 0.000 -0.000 -0.000 0.000 - 152 145 146 147 3 0.000 0.000 0.000 -0.000 -0.000 0.000 - 155 147 146 145 3 0.971 2.912 0.000 -3.883 -0.000 0.000 - 156 147 146 145 3 0.971 2.912 0.000 -3.883 -0.000 0.000 - 154 147 146 145 3 0.971 2.912 0.000 -3.883 -0.000 0.000 - 156 147 146 153 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 155 147 146 153 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 154 147 146 153 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 156 147 146 148 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 157 148 146 147 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 154 147 146 148 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 155 147 146 148 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 159 148 146 147 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 158 148 146 147 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 157 148 146 153 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 159 148 146 153 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 158 148 146 153 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 168 160 161 162 3 -0.209 -0.628 0.000 0.837 -0.000 0.000 - 168 160 161 179 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 170 161 160 168 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 169 160 161 162 3 -0.209 -0.628 0.000 0.837 -0.000 0.000 - 170 161 160 169 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 169 160 161 179 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 164 162 161 160 3 0.734 -9.985 -0.791 10.042 -0.000 0.000 - 163 162 161 160 3 0.000 0.000 0.000 -0.000 -0.000 0.000 - 170 161 162 163 3 0.000 0.000 0.000 -0.000 -0.000 0.000 - 170 161 162 164 3 0.000 0.000 0.000 -0.000 -0.000 0.000 - 164 162 161 179 3 0.734 -9.985 -0.791 10.042 -0.000 0.000 - 163 162 161 179 3 0.000 0.000 0.000 -0.000 -0.000 0.000 - 165 164 162 161 3 30.288 -4.812 -25.476 -0.000 -0.000 0.000 - 171 164 162 161 3 20.502 0.000 -20.502 -0.000 -0.000 0.000 - 189 180 179 161 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 181 180 179 161 3 -4.960 6.286 1.310 -2.636 -0.000 0.000 - 198 180 179 161 3 0.519 -0.230 0.897 -1.491 0.000 0.000 - 165 164 162 163 3 25.476 0.000 -25.476 -0.000 -0.000 0.000 - 166 165 164 162 3 1.933 0.000 -1.933 -0.000 -0.000 0.000 - 167 165 164 162 3 1.933 0.000 -1.933 -0.000 -0.000 0.000 - 172 165 164 162 3 0.000 0.000 0.000 -0.000 -0.000 0.000 - 171 164 162 163 3 20.502 0.000 -20.502 -0.000 -0.000 0.000 - 171 164 165 166 3 0.000 0.000 0.000 -0.000 -0.000 0.000 - 171 164 165 167 3 0.000 0.000 0.000 -0.000 -0.000 0.000 - 172 165 164 171 3 0.000 0.000 0.000 -0.000 -0.000 0.000 - 173 166 165 164 3 0.971 2.912 0.000 -3.883 -0.000 0.000 - 174 166 165 164 3 0.971 2.912 0.000 -3.883 -0.000 0.000 - 175 166 165 164 3 0.971 2.912 0.000 -3.883 -0.000 0.000 - 178 167 165 164 3 0.971 2.912 0.000 -3.883 -0.000 0.000 - 176 167 165 164 3 0.971 2.912 0.000 -3.883 -0.000 0.000 - 177 167 165 164 3 0.971 2.912 0.000 -3.883 -0.000 0.000 - 178 167 165 172 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 177 167 165 172 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 176 167 165 172 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 177 167 165 166 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 176 167 165 166 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 173 166 165 167 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 175 166 165 167 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 174 166 165 167 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 178 167 165 166 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 173 166 165 172 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 175 166 165 172 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 174 166 165 172 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 188 179 180 198 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 188 179 180 181 3 -0.209 -0.628 0.000 0.837 -0.000 0.000 - 189 180 179 188 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 189 180 179 187 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 187 179 180 181 3 -0.209 -0.628 0.000 0.837 -0.000 0.000 - 187 179 180 198 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 183 181 180 179 3 0.734 -9.985 -0.791 10.042 -0.000 0.000 - 182 181 180 179 3 0.000 0.000 0.000 -0.000 -0.000 0.000 - 189 180 181 183 3 0.000 0.000 0.000 -0.000 -0.000 0.000 - 189 180 181 182 3 0.000 0.000 0.000 -0.000 -0.000 0.000 - 182 181 180 198 3 0.000 0.000 0.000 -0.000 -0.000 0.000 - 184 183 181 180 3 30.288 -4.812 -25.476 -0.000 -0.000 0.000 - 190 183 181 180 3 20.502 0.000 -20.502 -0.000 -0.000 0.000 - 183 181 180 198 3 0.734 -9.985 -0.791 10.042 -0.000 0.000 - 200 199 198 180 3 -4.960 6.286 1.310 -2.636 -0.000 0.000 - 208 199 198 180 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 217 199 198 180 3 0.519 -0.230 0.897 -1.491 0.000 0.000 - 190 183 181 182 3 20.502 0.000 -20.502 -0.000 -0.000 0.000 - 184 183 181 182 3 25.476 0.000 -25.476 -0.000 -0.000 0.000 - 191 184 183 181 3 0.000 0.000 0.000 -0.000 -0.000 0.000 - 185 184 183 181 3 1.933 0.000 -1.933 -0.000 -0.000 0.000 - 186 184 183 181 3 1.933 0.000 -1.933 -0.000 -0.000 0.000 - 190 183 184 186 3 0.000 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584 568 566 578 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 583 568 566 578 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 583 568 566 567 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 582 568 566 567 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 579 567 566 568 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 581 567 566 568 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 580 567 566 568 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - 584 568 566 567 3 0.628 1.883 0.000 -2.510 -0.000 0.000 - -[ exclusions ] diff --git a/PNIPAM_example_validation/polymers/30mer.pdb b/PNIPAM_example_validation/polymers/30mer.pdb deleted file mode 100644 index 9976431..0000000 --- a/PNIPAM_example_validation/polymers/30mer.pdb +++ /dev/null @@ -1,1171 +0,0 @@ -TITLE MDANALYSIS FRAME 0: Created by PDBWriter -CRYST1 1.891 25.202 6.487 90.00 90.00 90.00 P 1 1 -ATOM 1 C00 UNK X 1 1.000 1.000 0.000 0.00 1.00 SYST -ATOM 2 C01 UNK X 1 -0.523 1.000 0.000 0.00 1.00 SYST -ATOM 3 C02 UNK X 1 -1.063 1.000 1.431 0.00 1.00 SYST -ATOM 4 C03 UNK X 1 -2.601 1.064 1.541 0.00 1.00 SYST -ATOM 5 C06 UNK X 1 -2.989 1.101 3.022 0.00 1.00 SYST -ATOM 6 O07 UNK X 1 -2.296 0.587 3.900 0.00 1.00 SYST -ATOM 7 N08 UNK X 1 -4.174 1.751 3.291 0.00 1.00 SYST -ATOM 8 C09 UNK X 1 -4.703 1.818 4.647 0.00 1.00 SYST -ATOM 9 C0A UNK X 1 -5.506 3.099 4.845 0.00 1.00 SYST -ATOM 10 C0B UNK X 1 -5.551 0.586 4.954 0.00 1.00 SYST -ATOM 11 H0C UNK X 1 1.381 0.953 -1.025 0.00 1.00 SYST -ATOM 12 H0D UNK X 1 1.390 0.135 0.547 0.00 1.00 SYST -ATOM 13 H0E UNK X 1 1.391 1.909 0.468 0.00 1.00 SYST -ATOM 14 H0F UNK X 1 -0.867 0.113 -0.541 0.00 1.00 SYST -ATOM 15 H0G UNK X 1 -0.886 1.882 -0.540 0.00 1.00 SYST -ATOM 16 H0H UNK X 1 -0.648 1.869 1.959 0.00 1.00 SYST -ATOM 17 H0I UNK X 1 -0.678 0.119 1.959 0.00 1.00 SYST -ATOM 18 H0J UNK X 1 -2.920 2.015 1.093 0.00 1.00 SYST -ATOM 19 H0Q UNK X 1 -4.762 2.040 2.519 0.00 1.00 SYST -ATOM 20 H0R UNK X 1 -3.856 1.836 5.343 0.00 1.00 SYST -ATOM 21 H0S UNK X 1 -6.366 3.141 4.168 0.00 1.00 SYST -ATOM 22 H0T UNK X 1 -4.884 3.979 4.647 0.00 1.00 SYST -ATOM 23 H0U UNK X 1 -5.876 3.170 5.873 0.00 1.00 SYST -ATOM 24 H0V UNK X 1 -6.418 0.526 4.288 0.00 1.00 SYST -ATOM 25 H0W UNK X 1 -5.914 0.613 5.987 0.00 1.00 SYST -ATOM 26 H0X UNK X 1 -4.970 -0.333 4.823 0.00 1.00 SYST -ATOM 27 C02 UNK X 2 -3.347 -0.068 0.810 0.00 0.00 SYST -ATOM 28 C03 UNK X 2 -4.023 0.352 -0.512 0.00 0.00 SYST -ATOM 29 C06 UNK X 2 -4.756 -0.858 -1.098 0.00 0.00 SYST -ATOM 30 O07 UNK X 2 -4.389 -2.015 -0.896 0.00 0.00 SYST -ATOM 31 N08 UNK X 2 -5.855 -0.547 -1.870 0.00 0.00 SYST -ATOM 32 C09 UNK X 2 -6.620 -1.589 -2.542 0.00 0.00 SYST -ATOM 33 C0A UNK X 2 -8.082 -1.177 -2.676 0.00 0.00 SYST -ATOM 34 C0B UNK X 2 -6.012 -1.907 -3.906 0.00 0.00 SYST -ATOM 35 H0H UNK X 2 -4.124 -0.461 1.479 0.00 0.00 SYST -ATOM 36 H0I UNK X 2 -2.654 -0.901 0.638 0.00 0.00 SYST -ATOM 37 H0J UNK X 2 -4.780 1.109 -0.264 0.00 0.00 SYST -ATOM 38 H0Q UNK X 2 -6.032 0.422 -2.106 0.00 0.00 SYST -ATOM 39 H0R UNK X 2 -6.577 -2.495 -1.925 0.00 0.00 SYST -ATOM 40 H0S UNK X 2 -8.188 -0.269 -3.279 0.00 0.00 SYST -ATOM 41 H0T UNK X 2 -8.518 -0.975 -1.691 0.00 0.00 SYST -ATOM 42 H0U UNK X 2 -8.667 -1.972 -3.149 0.00 0.00 SYST -ATOM 43 H0V UNK X 2 -6.039 -1.033 -4.565 0.00 0.00 SYST -ATOM 44 H0W UNK X 2 -6.560 -2.720 -4.394 0.00 0.00 SYST -ATOM 45 H0X UNK X 2 -4.966 -2.214 -3.807 0.00 0.00 SYST -ATOM 46 C02 UNK X 3 -3.072 0.971 -1.554 0.00 0.00 SYST -ATOM 47 C03 UNK X 3 -3.186 2.502 -1.705 0.00 0.00 SYST -ATOM 48 C06 UNK X 3 -2.219 2.964 -2.798 0.00 0.00 SYST -ATOM 49 O07 UNK X 3 -1.177 2.363 -3.056 0.00 0.00 SYST -ATOM 50 N08 UNK X 3 -2.607 4.106 -3.466 0.00 0.00 SYST -ATOM 51 C09 UNK X 3 -1.761 4.699 -4.493 0.00 0.00 SYST -ATOM 52 C0A UNK X 3 -2.612 5.406 -5.543 0.00 0.00 SYST -ATOM 53 C0B UNK X 3 -0.751 5.659 -3.869 0.00 0.00 SYST -ATOM 54 H0H UNK X 3 -3.284 0.516 -2.531 0.00 0.00 SYST -ATOM 55 H0I UNK X 3 -2.041 0.686 -1.311 0.00 0.00 SYST -ATOM 56 H0J UNK X 3 -4.205 2.719 -2.053 0.00 0.00 SYST -ATOM 57 H0Q UNK X 3 -3.406 4.627 -3.125 0.00 0.00 SYST -ATOM 58 H0R UNK X 3 -1.210 3.892 -4.989 0.00 0.00 SYST -ATOM 59 H0S UNK X 3 -3.194 6.223 -5.103 0.00 0.00 SYST -ATOM 60 H0T UNK X 3 -3.317 4.706 -6.004 0.00 0.00 SYST -ATOM 61 H0U UNK X 3 -1.982 5.824 -6.336 0.00 0.00 SYST -ATOM 62 H0V UNK X 3 -1.254 6.491 -3.365 0.00 0.00 SYST -ATOM 63 H0W UNK X 3 -0.086 6.073 -4.634 0.00 0.00 SYST -ATOM 64 H0X UNK X 3 -0.133 5.147 -3.123 0.00 0.00 SYST -ATOM 65 C02 UNK X 4 -2.960 3.297 -0.405 0.00 0.00 SYST -ATOM 66 C03 UNK X 4 -4.243 3.865 0.237 0.00 0.00 SYST -ATOM 67 C06 UNK X 4 -3.859 4.661 1.487 0.00 0.00 SYST -ATOM 68 O07 UNK X 4 -2.860 4.399 2.156 0.00 0.00 SYST -ATOM 69 N08 UNK X 4 -4.722 5.688 1.804 0.00 0.00 SYST -ATOM 70 C09 UNK X 4 -4.519 6.498 2.998 0.00 0.00 SYST -ATOM 71 C0A UNK X 4 -5.045 7.912 2.781 0.00 0.00 SYST -ATOM 72 C0B UNK X 4 -5.185 5.845 4.208 0.00 0.00 SYST -ATOM 73 H0H UNK X 4 -2.288 4.137 -0.624 0.00 0.00 SYST -ATOM 74 H0I UNK X 4 -2.421 2.664 0.312 0.00 0.00 SYST -ATOM 75 H0J UNK X 4 -4.681 4.571 -0.482 0.00 0.00 SYST -ATOM 76 H0Q UNK X 4 -5.592 5.774 1.293 0.00 0.00 SYST -ATOM 77 H0R UNK X 4 -3.442 6.560 3.189 0.00 0.00 SYST -ATOM 78 H0S UNK X 4 -6.121 7.913 2.577 0.00 0.00 SYST -ATOM 79 H0T UNK X 4 -4.545 8.383 1.926 0.00 0.00 SYST -ATOM 80 H0U UNK X 4 -4.863 8.534 3.664 0.00 0.00 SYST -ATOM 81 H0V UNK X 4 -6.268 5.766 4.069 0.00 0.00 SYST -ATOM 82 H0W UNK X 4 -4.997 6.430 5.115 0.00 0.00 SYST -ATOM 83 H0X UNK X 4 -4.798 4.834 4.370 0.00 0.00 SYST -ATOM 84 C02 UNK X 5 -5.318 2.813 0.569 0.00 0.00 SYST -ATOM 85 C03 UNK X 5 -6.524 2.796 -0.394 0.00 0.00 SYST -ATOM 86 C06 UNK X 5 -7.523 1.738 0.084 0.00 0.00 SYST -ATOM 87 O07 UNK X 5 -7.175 0.735 0.707 0.00 0.00 SYST -ATOM 88 N08 UNK X 5 -8.837 1.996 -0.241 0.00 0.00 SYST -ATOM 89 C09 UNK X 5 -9.894 1.052 0.096 0.00 0.00 SYST -ATOM 90 C0A UNK X 5 -11.208 1.786 0.339 0.00 0.00 SYST -ATOM 91 C0B UNK X 5 -10.047 0.003 -1.003 0.00 0.00 SYST -ATOM 92 H0H UNK X 5 -5.694 3.008 1.582 0.00 0.00 SYST -ATOM 93 H0I UNK X 5 -4.849 1.822 0.611 0.00 0.00 SYST -ATOM 94 H0J UNK X 5 -7.018 3.774 -0.314 0.00 0.00 SYST -ATOM 95 H0Q UNK X 5 -9.046 2.768 -0.863 0.00 0.00 SYST -ATOM 96 H0R UNK X 5 -9.612 0.541 1.024 0.00 0.00 SYST -ATOM 97 H0S UNK X 5 -11.538 2.323 -0.556 0.00 0.00 SYST -ATOM 98 H0T UNK X 5 -11.097 2.519 1.145 0.00 0.00 SYST -ATOM 99 H0U UNK X 5 -11.997 1.083 0.627 0.00 0.00 SYST -ATOM 100 H0V UNK X 5 -10.337 0.463 -1.953 0.00 0.00 SYST -ATOM 101 H0W UNK X 5 -10.811 -0.733 -0.732 0.00 0.00 SYST -ATOM 102 H0X UNK X 5 -9.105 -0.532 -1.169 0.00 0.00 SYST -ATOM 103 C02 UNK X 6 -6.164 2.576 -1.875 0.00 0.00 SYST -ATOM 104 C03 UNK X 6 -6.244 3.842 -2.754 0.00 0.00 SYST -ATOM 105 C06 UNK X 6 -5.904 3.463 -4.198 0.00 0.00 SYST -ATOM 106 O07 UNK X 6 -5.157 2.524 -4.477 0.00 0.00 SYST -ATOM 107 N08 UNK X 6 -6.497 4.255 -5.157 0.00 0.00 SYST -ATOM 108 C09 UNK X 6 -6.223 4.053 -6.574 0.00 0.00 SYST -ATOM 109 C0A UNK X 6 -7.431 4.451 -7.414 0.00 0.00 SYST -ATOM 110 C0B UNK X 6 -4.980 4.832 -6.997 0.00 0.00 SYST -ATOM 111 H0H UNK X 6 -6.852 1.828 -2.293 0.00 0.00 SYST -ATOM 112 H0I UNK X 6 -5.164 2.129 -1.938 0.00 0.00 SYST -ATOM 113 H0J UNK X 6 -7.288 4.183 -2.740 0.00 0.00 SYST -ATOM 114 H0Q UNK X 6 -6.995 5.087 -4.867 0.00 0.00 SYST -ATOM 115 H0R UNK X 6 -6.032 2.985 -6.735 0.00 0.00 SYST -ATOM 116 H0S UNK X 6 -7.675 5.511 -7.288 0.00 0.00 SYST -ATOM 117 H0T UNK X 6 -8.313 3.870 -7.122 0.00 0.00 SYST -ATOM 118 H0U UNK X 6 -7.242 4.267 -8.477 0.00 0.00 SYST -ATOM 119 H0V UNK X 6 -5.122 5.909 -6.862 0.00 0.00 SYST -ATOM 120 H0W UNK X 6 -4.747 4.647 -8.051 0.00 0.00 SYST -ATOM 121 H0X UNK X 6 -4.110 4.537 -6.401 0.00 0.00 SYST -ATOM 122 C02 UNK X 7 -5.366 5.014 -2.277 0.00 0.00 SYST -ATOM 123 C03 UNK X 7 -6.138 6.165 -1.598 0.00 0.00 SYST -ATOM 124 C06 UNK X 7 -5.146 7.269 -1.220 0.00 0.00 SYST -ATOM 125 O07 UNK X 7 -3.966 7.037 -0.960 0.00 0.00 SYST -ATOM 126 N08 UNK X 7 -5.681 8.539 -1.191 0.00 0.00 SYST -ATOM 127 C09 UNK X 7 -4.875 9.685 -0.792 0.00 0.00 SYST -ATOM 128 C0A UNK X 7 -5.352 10.947 -1.502 0.00 0.00 SYST -ATOM 129 C0B UNK X 7 -4.906 9.863 0.724 0.00 0.00 SYST -ATOM 130 H0H UNK X 7 -4.835 5.427 -3.146 0.00 0.00 SYST -ATOM 131 H0I UNK X 7 -4.587 4.629 -1.608 0.00 0.00 SYST -ATOM 132 H0J UNK X 7 -6.825 6.582 -2.346 0.00 0.00 SYST -ATOM 133 H0Q UNK X 7 -6.683 8.652 -1.287 0.00 0.00 SYST -ATOM 134 H0R UNK X 7 -3.838 9.495 -1.096 0.00 0.00 SYST -ATOM 135 H0S UNK X 7 -6.389 11.185 -1.242 0.00 0.00 SYST -ATOM 136 H0T UNK X 7 -5.303 10.821 -2.589 0.00 0.00 SYST -ATOM 137 H0U UNK X 7 -4.727 11.804 -1.232 0.00 0.00 SYST -ATOM 138 H0V UNK X 7 -5.923 10.063 1.078 0.00 0.00 SYST -ATOM 139 H0W UNK X 7 -4.266 10.697 1.030 0.00 0.00 SYST -ATOM 140 H0X UNK X 7 -4.552 8.960 1.233 0.00 0.00 SYST -ATOM 141 C02 UNK X 8 -6.978 5.745 -0.377 0.00 0.00 SYST -ATOM 142 C03 UNK X 8 -8.498 5.676 -0.632 0.00 0.00 SYST -ATOM 143 C06 UNK X 8 -9.201 5.291 0.673 0.00 0.00 SYST -ATOM 144 O07 UNK X 8 -8.656 4.608 1.541 0.00 0.00 SYST -ATOM 145 N08 UNK X 8 -10.488 5.766 0.796 0.00 0.00 SYST -ATOM 146 C09 UNK X 8 -11.304 5.434 1.957 0.00 0.00 SYST -ATOM 147 C0A UNK X 8 -12.286 6.560 2.260 0.00 0.00 SYST -ATOM 148 C0B UNK X 8 -12.035 4.111 1.739 0.00 0.00 SYST -ATOM 149 H0H UNK X 8 -6.801 6.467 0.431 0.00 0.00 SYST -ATOM 150 H0I UNK X 8 -6.608 4.782 -0.002 0.00 0.00 SYST -ATOM 151 H0J UNK X 8 -8.830 6.688 -0.898 0.00 0.00 SYST -ATOM 152 H0Q UNK X 8 -10.926 6.211 -0.001 0.00 0.00 SYST -ATOM 153 H0R UNK X 8 -10.638 5.321 2.821 0.00 0.00 SYST -ATOM 154 H0S UNK X 8 -12.977 6.724 1.426 0.00 0.00 SYST -ATOM 155 H0T UNK X 8 -11.753 7.500 2.440 0.00 0.00 SYST -ATOM 156 H0U UNK X 8 -12.877 6.330 3.153 0.00 0.00 SYST -ATOM 157 H0V UNK X 8 -12.722 4.174 0.888 0.00 0.00 SYST -ATOM 158 H0W UNK X 8 -12.615 3.838 2.627 0.00 0.00 SYST -ATOM 159 H0X UNK X 8 -11.328 3.301 1.533 0.00 0.00 SYST -ATOM 160 C02 UNK X 9 -8.917 4.733 -1.775 0.00 0.00 SYST -ATOM 161 C03 UNK X 9 -9.337 5.445 -3.079 0.00 0.00 SYST -ATOM 162 C06 UNK X 9 -9.766 4.390 -4.102 0.00 0.00 SYST -ATOM 163 O07 UNK X 9 -9.308 3.247 -4.105 0.00 0.00 SYST -ATOM 164 N08 UNK X 9 -10.701 4.822 -5.018 0.00 0.00 SYST -ATOM 165 C09 UNK X 9 -11.163 3.948 -6.089 0.00 0.00 SYST -ATOM 166 C0A UNK X 9 -12.601 4.284 -6.470 0.00 0.00 SYST -ATOM 167 C0B UNK X 9 -10.237 4.047 -7.299 0.00 0.00 SYST -ATOM 168 H0H UNK X 9 -9.766 4.126 -1.432 0.00 0.00 SYST -ATOM 169 H0I UNK X 9 -8.104 4.024 -1.972 0.00 0.00 SYST -ATOM 170 H0J UNK X 9 -10.220 6.056 -2.846 0.00 0.00 SYST -ATOM 171 H0Q UNK X 9 -10.943 5.805 -5.046 0.00 0.00 SYST -ATOM 172 H0R UNK X 9 -11.140 2.916 -5.720 0.00 0.00 SYST -ATOM 173 H0S UNK X 9 -12.687 5.311 -6.840 0.00 0.00 SYST -ATOM 174 H0T UNK X 9 -13.262 4.187 -5.602 0.00 0.00 SYST -ATOM 175 H0U UNK X 9 -12.964 3.607 -7.250 0.00 0.00 SYST -ATOM 176 H0V UNK X 9 -10.230 5.061 -7.711 0.00 0.00 SYST -ATOM 177 H0W UNK X 9 -10.558 3.359 -8.089 0.00 0.00 SYST -ATOM 178 H0X UNK X 9 -9.207 3.794 -7.027 0.00 0.00 SYST -ATOM 179 C02 UNK X 10 -8.268 6.380 -3.675 0.00 0.00 SYST -ATOM 180 C03 UNK X 10 -8.540 7.885 -3.471 0.00 0.00 SYST -ATOM 181 C06 UNK X 10 -7.425 8.685 -4.150 0.00 0.00 SYST -ATOM 182 O07 UNK X 10 -6.283 8.244 -4.286 0.00 0.00 SYST -ATOM 183 N08 UNK X 10 -7.799 9.935 -4.593 0.00 0.00 SYST -ATOM 184 C09 UNK X 10 -6.833 10.836 -5.207 0.00 0.00 SYST -ATOM 185 C0A UNK X 10 -7.517 11.739 -6.227 0.00 0.00 SYST -ATOM 186 C0B UNK X 10 -6.112 11.658 -4.142 0.00 0.00 SYST -ATOM 187 H0H UNK X 10 -8.203 6.189 -4.755 0.00 0.00 SYST -ATOM 188 H0I UNK X 10 -7.287 6.110 -3.265 0.00 0.00 SYST -ATOM 189 H0J UNK X 10 -9.478 8.120 -3.993 0.00 0.00 SYST -ATOM 190 H0Q UNK X 10 -8.713 10.293 -4.340 0.00 0.00 SYST -ATOM 191 H0R UNK X 10 -6.088 10.228 -5.735 0.00 0.00 SYST -ATOM 192 H0S UNK X 10 -8.280 12.369 -5.757 0.00 0.00 SYST -ATOM 193 H0T UNK X 10 -8.010 11.142 -7.002 0.00 0.00 SYST -ATOM 194 H0U UNK X 10 -6.788 12.393 -6.717 0.00 0.00 SYST -ATOM 195 H0V UNK X 10 -6.814 12.291 -3.588 0.00 0.00 SYST -ATOM 196 H0W UNK X 10 -5.354 12.304 -4.597 0.00 0.00 SYST -ATOM 197 H0X UNK X 10 -5.611 11.008 -3.416 0.00 0.00 SYST -ATOM 198 C02 UNK X 11 -8.705 8.317 -2.002 0.00 0.00 SYST -ATOM 199 C03 UNK X 11 -10.158 8.608 -1.573 0.00 0.00 SYST -ATOM 200 C06 UNK X 11 -10.160 9.066 -0.111 0.00 0.00 SYST -ATOM 201 O07 UNK X 11 -9.305 8.701 0.696 0.00 0.00 SYST -ATOM 202 N08 UNK X 11 -11.193 9.912 0.226 0.00 0.00 SYST -ATOM 203 C09 UNK X 11 -11.360 10.385 1.594 0.00 0.00 SYST -ATOM 204 C0A UNK X 11 -12.000 11.769 1.607 0.00 0.00 SYST -ATOM 205 C0B UNK X 11 -12.185 9.392 2.409 0.00 0.00 SYST -ATOM 206 H0H UNK X 11 -8.114 9.229 -1.840 0.00 0.00 SYST -ATOM 207 H0I UNK X 11 -8.259 7.554 -1.352 0.00 0.00 SYST -ATOM 208 H0J UNK X 11 -10.515 9.450 -2.182 0.00 0.00 SYST -ATOM 209 H0Q UNK X 11 -11.935 10.073 -0.444 0.00 0.00 SYST -ATOM 210 H0R UNK X 11 -10.367 10.465 2.051 0.00 0.00 SYST -ATOM 211 H0S UNK X 11 -12.998 11.753 1.155 0.00 0.00 SYST -ATOM 212 H0T UNK X 11 -11.390 12.482 1.041 0.00 0.00 SYST -ATOM 213 H0U UNK X 11 -12.096 12.143 2.632 0.00 0.00 SYST -ATOM 214 H0V UNK X 11 -13.193 9.281 1.997 0.00 0.00 SYST -ATOM 215 H0W UNK X 11 -12.275 9.724 3.449 0.00 0.00 SYST -ATOM 216 H0X UNK X 11 -11.718 8.401 2.409 0.00 0.00 SYST -ATOM 217 C02 UNK X 12 -11.137 7.437 -1.779 0.00 0.00 SYST -ATOM 218 C03 UNK X 12 -12.093 7.598 -2.980 0.00 0.00 SYST -ATOM 219 C06 UNK X 12 -13.029 6.387 -3.032 0.00 0.00 SYST -ATOM 220 O07 UNK X 12 -12.701 5.280 -2.607 0.00 0.00 SYST -ATOM 221 N08 UNK X 12 -14.263 6.636 -3.594 0.00 0.00 SYST -ATOM 222 C09 UNK X 12 -15.240 5.569 -3.764 0.00 0.00 SYST -ATOM 223 C0A UNK X 12 -16.658 6.123 -3.676 0.00 0.00 SYST -ATOM 224 C0B UNK X 12 -15.016 4.843 -5.089 0.00 0.00 SYST -ATOM 225 H0H UNK X 12 -11.747 7.330 -0.872 0.00 0.00 SYST -ATOM 226 H0I UNK X 12 -10.567 6.505 -1.866 0.00 0.00 SYST -ATOM 227 H0J UNK X 12 -12.712 8.485 -2.787 0.00 0.00 SYST -ATOM 228 H0Q UNK X 12 -14.428 7.530 -4.040 0.00 0.00 SYST -ATOM 229 H0R UNK X 12 -15.104 4.849 -2.949 0.00 0.00 SYST -ATOM 230 H0S UNK X 12 -16.851 6.857 -4.466 0.00 0.00 SYST -ATOM 231 H0T UNK X 12 -16.819 6.621 -2.714 0.00 0.00 SYST -ATOM 232 H0U UNK X 12 -17.395 5.318 -3.769 0.00 0.00 SYST -ATOM 233 H0V UNK X 12 -15.148 5.520 -5.939 0.00 0.00 SYST -ATOM 234 H0W UNK X 12 -15.721 4.012 -5.199 0.00 0.00 SYST -ATOM 235 H0X UNK X 12 -14.001 4.435 -5.146 0.00 0.00 SYST -ATOM 236 C02 UNK X 13 -11.394 7.806 -4.337 0.00 0.00 SYST -ATOM 237 C03 UNK X 13 -11.441 9.252 -4.873 0.00 0.00 SYST -ATOM 238 C06 UNK X 13 -10.749 9.295 -6.239 0.00 0.00 SYST -ATOM 239 O07 UNK X 13 -9.847 8.516 -6.548 0.00 0.00 SYST -ATOM 240 N08 UNK X 13 -11.215 10.273 -7.090 0.00 0.00 SYST -ATOM 241 C09 UNK X 13 -10.616 10.475 -8.403 0.00 0.00 SYST -ATOM 242 C0A UNK X 13 -11.652 11.001 -9.389 0.00 0.00 SYST -ATOM 243 C0B UNK X 13 -9.419 11.418 -8.308 0.00 0.00 SYST -ATOM 244 H0H UNK X 13 -11.874 7.153 -5.078 0.00 0.00 SYST -ATOM 245 H0I UNK X 13 -10.356 7.458 -4.261 0.00 0.00 SYST -ATOM 246 H0J UNK X 13 -12.497 9.507 -5.030 0.00 0.00 SYST -ATOM 247 H0Q UNK X 13 -11.866 10.963 -6.736 0.00 0.00 SYST -ATOM 248 H0R UNK X 13 -10.261 9.504 -8.768 0.00 0.00 SYST -ATOM 249 H0S UNK X 13 -12.050 11.971 -9.071 0.00 0.00 SYST -ATOM 250 H0T UNK X 13 -12.496 10.307 -9.470 0.00 0.00 SYST -ATOM 251 H0U UNK X 13 -11.215 11.121 -10.385 0.00 0.00 SYST -ATOM 252 H0V UNK X 13 -9.723 12.409 -7.953 0.00 0.00 SYST -ATOM 253 H0W UNK X 13 -8.941 11.537 -9.286 0.00 0.00 SYST -ATOM 254 H0X UNK X 13 -8.670 11.033 -7.609 0.00 0.00 SYST -ATOM 255 C02 UNK X 14 -10.843 10.310 -3.926 0.00 0.00 SYST -ATOM 256 C03 UNK X 14 -11.884 11.184 -3.195 0.00 0.00 SYST -ATOM 257 C06 UNK X 14 -11.146 12.210 -2.330 0.00 0.00 SYST -ATOM 258 O07 UNK X 14 -10.031 11.995 -1.856 0.00 0.00 SYST -ATOM 259 N08 UNK X 14 -11.831 13.388 -2.124 0.00 0.00 SYST -ATOM 260 C09 UNK X 14 -11.283 14.437 -1.274 0.00 0.00 SYST -ATOM 261 C0A UNK X 14 -11.750 15.809 -1.749 0.00 0.00 SYST -ATOM 262 C0B UNK X 14 -11.666 14.202 0.185 0.00 0.00 SYST -ATOM 263 H0H UNK X 14 -10.193 10.973 -4.512 0.00 0.00 SYST -ATOM 264 H0I UNK X 14 -10.186 9.812 -3.202 0.00 0.00 SYST -ATOM 265 H0J UNK X 14 -12.439 11.739 -3.963 0.00 0.00 SYST -ATOM 266 H0Q UNK X 14 -12.794 13.457 -2.430 0.00 0.00 SYST -ATOM 267 H0R UNK X 14 -10.190 14.403 -1.353 0.00 0.00 SYST -ATOM 268 H0S UNK X 14 -12.841 15.899 -1.698 0.00 0.00 SYST -ATOM 269 H0T UNK X 14 -11.450 15.980 -2.788 0.00 0.00 SYST -ATOM 270 H0U UNK X 14 -11.312 16.602 -1.134 0.00 0.00 SYST -ATOM 271 H0V UNK X 14 -12.752 14.233 0.319 0.00 0.00 SYST -ATOM 272 H0W UNK X 14 -11.219 14.964 0.831 0.00 0.00 SYST -ATOM 273 H0X UNK X 14 -11.320 13.221 0.529 0.00 0.00 SYST -ATOM 274 C02 UNK X 15 -12.909 10.399 -2.356 0.00 0.00 SYST -ATOM 275 C03 UNK X 15 -14.316 10.300 -2.981 0.00 0.00 SYST -ATOM 276 C06 UNK X 15 -15.232 9.536 -2.021 0.00 0.00 SYST -ATOM 277 O07 UNK X 15 -14.807 8.684 -1.240 0.00 0.00 SYST -ATOM 278 N08 UNK X 15 -16.565 9.875 -2.102 0.00 0.00 SYST -ATOM 279 C09 UNK X 15 -17.565 9.193 -1.291 0.00 0.00 SYST -ATOM 280 C0A UNK X 15 -18.724 10.130 -0.971 0.00 0.00 SYST -ATOM 281 C0B UNK X 15 -18.057 7.931 -1.996 0.00 0.00 SYST -ATOM 282 H0H UNK X 15 -13.006 10.890 -1.378 0.00 0.00 SYST -ATOM 283 H0I UNK X 15 -12.511 9.398 -2.149 0.00 0.00 SYST -ATOM 284 H0J UNK X 15 -14.708 11.324 -3.065 0.00 0.00 SYST -ATOM 285 H0Q UNK X 15 -16.871 10.487 -2.849 0.00 0.00 SYST -ATOM 286 H0R UNK X 15 -17.094 8.898 -0.346 0.00 0.00 SYST -ATOM 287 H0S UNK X 15 -19.231 10.465 -1.883 0.00 0.00 SYST -ATOM 288 H0T UNK X 15 -18.366 11.021 -0.444 0.00 0.00 SYST -ATOM 289 H0U UNK X 15 -19.461 9.632 -0.333 0.00 0.00 SYST -ATOM 290 H0V UNK X 15 -18.545 8.173 -2.947 0.00 0.00 SYST -ATOM 291 H0W UNK X 15 -18.777 7.393 -1.370 0.00 0.00 SYST -ATOM 292 H0X UNK X 15 -17.226 7.253 -2.215 0.00 0.00 SYST -ATOM 293 C02 UNK X 16 -14.354 9.671 -4.387 0.00 0.00 SYST -ATOM 294 C03 UNK X 16 -14.567 10.676 -5.539 0.00 0.00 SYST -ATOM 295 C06 UNK X 16 -14.625 9.906 -6.861 0.00 0.00 SYST -ATOM 296 O07 UNK X 16 -14.037 8.838 -7.031 0.00 0.00 SYST -ATOM 297 N08 UNK X 16 -15.385 10.504 -7.843 0.00 0.00 SYST -ATOM 298 C09 UNK X 16 -15.489 9.919 -9.173 0.00 0.00 SYST -ATOM 299 C0A UNK X 16 -16.840 10.249 -9.799 0.00 0.00 SYST -ATOM 300 C0B UNK X 16 -14.342 10.397 -10.061 0.00 0.00 SYST -ATOM 301 H0H UNK X 16 -15.173 8.940 -4.418 0.00 0.00 SYST -ATOM 302 H0I UNK X 16 -13.434 9.096 -4.546 0.00 0.00 SYST -ATOM 303 H0J UNK X 16 -15.549 11.143 -5.386 0.00 0.00 SYST -ATOM 304 H0Q UNK X 16 -15.738 11.440 -7.689 0.00 0.00 SYST -ATOM 305 H0R UNK X 16 -15.417 8.830 -9.074 0.00 0.00 SYST -ATOM 306 H0S UNK X 16 -16.973 11.330 -9.917 0.00 0.00 SYST -ATOM 307 H0T UNK X 16 -17.657 9.881 -9.168 0.00 0.00 SYST -ATOM 308 H0U UNK X 16 -16.936 9.782 -10.784 0.00 0.00 SYST -ATOM 309 H0V UNK X 16 -14.374 11.483 -10.199 0.00 0.00 SYST -ATOM 310 H0W UNK X 16 -14.393 9.925 -11.048 0.00 0.00 SYST -ATOM 311 H0X UNK X 16 -13.372 10.150 -9.617 0.00 0.00 SYST -ATOM 312 C02 UNK X 17 -13.521 11.804 -5.611 0.00 0.00 SYST -ATOM 313 C03 UNK X 17 -14.019 13.180 -5.119 0.00 0.00 SYST -ATOM 314 C06 UNK X 17 -12.893 14.203 -5.290 0.00 0.00 SYST -ATOM 315 O07 UNK X 17 -11.703 13.890 -5.248 0.00 0.00 SYST -ATOM 316 N08 UNK X 17 -13.318 15.499 -5.492 0.00 0.00 SYST -ATOM 317 C09 UNK X 17 -12.362 16.592 -5.615 0.00 0.00 SYST -ATOM 318 C0A UNK X 17 -12.917 17.688 -6.519 0.00 0.00 SYST -ATOM 319 C0B UNK X 17 -12.001 17.146 -4.239 0.00 0.00 SYST -ATOM 320 H0H UNK X 17 -13.199 11.913 -6.655 0.00 0.00 SYST -ATOM 321 H0I UNK X 17 -12.626 11.500 -5.054 0.00 0.00 SYST -ATOM 322 H0J UNK X 17 -14.843 13.482 -5.780 0.00 0.00 SYST -ATOM 323 H0Q UNK X 17 -14.302 15.715 -5.390 0.00 0.00 SYST -ATOM 324 H0R UNK X 17 -11.450 16.197 -6.078 0.00 0.00 SYST -ATOM 325 H0S UNK X 17 -13.837 18.117 -6.109 0.00 0.00 SYST -ATOM 326 H0T UNK X 17 -13.150 17.288 -7.512 0.00 0.00 SYST -ATOM 327 H0U UNK X 17 -12.188 18.495 -6.641 0.00 0.00 SYST -ATOM 328 H0V UNK X 17 -12.881 17.561 -3.736 0.00 0.00 SYST -ATOM 329 H0W UNK X 17 -11.251 17.939 -4.325 0.00 0.00 SYST -ATOM 330 H0X UNK X 17 -11.592 16.361 -3.594 0.00 0.00 SYST -ATOM 331 C02 UNK X 18 -14.553 13.193 -3.674 0.00 0.00 SYST -ATOM 332 C03 UNK X 18 -16.090 13.262 -3.554 0.00 0.00 SYST -ATOM 333 C06 UNK X 18 -16.467 13.312 -2.070 0.00 0.00 SYST -ATOM 334 O07 UNK X 18 -15.769 12.803 -1.193 0.00 0.00 SYST -ATOM 335 N08 UNK X 18 -17.648 13.967 -1.798 0.00 0.00 SYST -ATOM 336 C09 UNK X 18 -18.167 14.047 -0.439 0.00 0.00 SYST -ATOM 337 C0A UNK X 18 -18.965 15.332 -0.245 0.00 0.00 SYST -ATOM 338 C0B UNK X 18 -19.017 12.820 -0.116 0.00 0.00 SYST -ATOM 339 H0H UNK X 18 -14.131 14.064 -3.156 0.00 0.00 SYST -ATOM 340 H0I UNK X 18 -14.167 12.315 -3.142 0.00 0.00 SYST -ATOM 341 H0J UNK X 18 -16.409 14.210 -4.007 0.00 0.00 SYST -ATOM 342 H0Q UNK X 18 -18.241 14.252 -2.568 0.00 0.00 SYST -ATOM 343 H0R UNK X 18 -17.315 14.068 0.251 0.00 0.00 SYST -ATOM 344 H0S UNK X 18 -19.830 15.371 -0.917 0.00 0.00 SYST -ATOM 345 H0T UNK X 18 -18.342 16.208 -0.455 0.00 0.00 SYST -ATOM 346 H0U UNK X 18 -19.328 15.412 0.785 0.00 0.00 SYST -ATOM 347 H0V UNK X 18 -19.889 12.757 -0.776 0.00 0.00 SYST -ATOM 348 H0W UNK X 18 -19.372 12.856 0.919 0.00 0.00 SYST -ATOM 349 H0X UNK X 18 -18.439 11.898 -0.244 0.00 0.00 SYST -ATOM 350 C02 UNK X 19 -16.844 12.127 -4.271 0.00 0.00 SYST -ATOM 351 C03 UNK X 19 -17.528 12.539 -5.591 0.00 0.00 SYST -ATOM 352 C06 UNK X 19 -18.269 11.326 -6.163 0.00 0.00 SYST -ATOM 353 O07 UNK X 19 -17.904 10.169 -5.954 0.00 0.00 SYST -ATOM 354 N08 UNK X 19 -19.372 11.634 -6.929 0.00 0.00 SYST -ATOM 355 C09 UNK X 19 -20.146 10.589 -7.587 0.00 0.00 SYST -ATOM 356 C0A UNK X 19 -21.607 11.005 -7.714 0.00 0.00 SYST -ATOM 357 C0B UNK X 19 -19.548 10.259 -8.953 0.00 0.00 SYST -ATOM 358 H0H UNK X 19 -17.618 11.741 -3.593 0.00 0.00 SYST -ATOM 359 H0I UNK X 19 -16.155 11.291 -4.441 0.00 0.00 SYST -ATOM 360 H0J UNK X 19 -18.282 13.299 -5.344 0.00 0.00 SYST -ATOM 361 H0Q UNK X 19 -19.548 12.602 -7.171 0.00 0.00 SYST -ATOM 362 H0R UNK X 19 -20.101 9.688 -6.964 0.00 0.00 SYST -ATOM 363 H0S UNK X 19 -21.715 11.908 -8.324 0.00 0.00 SYST -ATOM 364 H0T UNK X 19 -22.035 11.216 -6.728 0.00 0.00 SYST -ATOM 365 H0U UNK X 19 -22.198 10.207 -8.177 0.00 0.00 SYST -ATOM 366 H0V UNK X 19 -19.577 11.128 -9.618 0.00 0.00 SYST -ATOM 367 H0W UNK X 19 -20.102 9.443 -9.431 0.00 0.00 SYST -ATOM 368 H0X UNK X 19 -18.502 9.949 -8.859 0.00 0.00 SYST -ATOM 369 C02 UNK X 20 -16.583 13.146 -6.645 0.00 0.00 SYST -ATOM 370 C03 UNK X 20 -16.694 14.676 -6.807 0.00 0.00 SYST -ATOM 371 C06 UNK X 20 -15.733 15.127 -7.911 0.00 0.00 SYST -ATOM 372 O07 UNK X 20 -14.694 14.520 -8.171 0.00 0.00 SYST -ATOM 373 N08 UNK X 20 -16.122 16.265 -8.584 0.00 0.00 SYST -ATOM 374 C09 UNK X 20 -15.282 16.847 -9.622 0.00 0.00 SYST -ATOM 375 C0A UNK X 20 -16.138 17.549 -10.672 0.00 0.00 SYST -ATOM 376 C0B UNK X 20 -14.265 17.809 -9.013 0.00 0.00 SYST -ATOM 377 H0H UNK X 20 -16.803 12.684 -7.616 0.00 0.00 SYST -ATOM 378 H0I UNK X 20 -15.551 12.860 -6.406 0.00 0.00 SYST -ATOM 379 H0J UNK X 20 -17.715 14.894 -7.150 0.00 0.00 SYST -ATOM 380 H0Q UNK X 20 -16.917 16.790 -8.242 0.00 0.00 SYST -ATOM 381 H0R UNK X 20 -14.736 16.035 -10.116 0.00 0.00 SYST -ATOM 382 H0S UNK X 20 -16.715 18.370 -10.234 0.00 0.00 SYST -ATOM 383 H0T UNK X 20 -16.849 16.847 -11.122 0.00 0.00 SYST -ATOM 384 H0U UNK X 20 -15.513 17.958 -11.472 0.00 0.00 SYST -ATOM 385 H0V UNK X 20 -14.761 18.646 -8.512 0.00 0.00 SYST -ATOM 386 H0W UNK X 20 -13.604 18.215 -9.786 0.00 0.00 SYST -ATOM 387 H0X UNK X 20 -13.643 17.301 -8.268 0.00 0.00 SYST -ATOM 388 C02 UNK X 21 -16.456 15.480 -5.515 0.00 0.00 SYST -ATOM 389 C03 UNK X 21 -17.733 16.058 -4.869 0.00 0.00 SYST -ATOM 390 C06 UNK X 21 -17.338 16.862 -3.627 0.00 0.00 SYST -ATOM 391 O07 UNK X 21 -16.334 16.603 -2.963 0.00 0.00 SYST -ATOM 392 N08 UNK X 21 -18.195 17.894 -3.312 0.00 0.00 SYST -ATOM 393 C09 UNK X 21 -17.982 18.713 -2.126 0.00 0.00 SYST -ATOM 394 C0A UNK X 21 -18.504 20.127 -2.351 0.00 0.00 SYST -ATOM 395 C0B UNK X 21 -18.640 18.072 -0.906 0.00 0.00 SYST -ATOM 396 H0H UNK X 21 -15.783 16.317 -5.745 0.00 0.00 SYST -ATOM 397 H0I UNK X 21 -15.914 14.852 -4.797 0.00 0.00 SYST -ATOM 398 H0J UNK X 21 -18.174 16.759 -5.590 0.00 0.00 SYST -ATOM 399 H0Q UNK X 21 -19.068 17.979 -3.817 0.00 0.00 SYST -ATOM 400 H0R UNK X 21 -16.902 18.774 -1.943 0.00 0.00 SYST -ATOM 401 H0S UNK X 21 -19.582 20.129 -2.547 0.00 0.00 SYST -ATOM 402 H0T UNK X 21 -18.009 20.589 -3.212 0.00 0.00 SYST -ATOM 403 H0U UNK X 21 -18.315 20.755 -1.474 0.00 0.00 SYST -ATOM 404 H0V UNK X 21 -19.725 17.995 -1.037 0.00 0.00 SYST -ATOM 405 H0W UNK X 21 -18.445 18.663 -0.005 0.00 0.00 SYST -ATOM 406 H0X UNK X 21 -18.255 17.060 -0.739 0.00 0.00 SYST -ATOM 407 C02 UNK X 22 -18.809 15.011 -4.521 0.00 0.00 SYST -ATOM 408 C03 UNK X 22 -20.022 14.991 -5.474 0.00 0.00 SYST -ATOM 409 C06 UNK X 22 -21.020 13.939 -4.981 0.00 0.00 SYST -ATOM 410 O07 UNK X 22 -20.671 12.940 -4.353 0.00 0.00 SYST -ATOM 411 N08 UNK X 22 -22.335 14.199 -5.299 0.00 0.00 SYST -ATOM 412 C09 UNK X 22 -23.393 13.261 -4.947 0.00 0.00 SYST -ATOM 413 C0A UNK X 22 -24.703 14.000 -4.700 0.00 0.00 SYST -ATOM 414 C0B UNK X 22 -23.556 12.203 -6.036 0.00 0.00 SYST -ATOM 415 H0H UNK X 22 -19.177 15.216 -3.506 0.00 0.00 SYST -ATOM 416 H0I UNK X 22 -18.342 14.020 -4.474 0.00 0.00 SYST -ATOM 417 H0J UNK X 22 -20.512 15.971 -5.399 0.00 0.00 SYST -ATOM 418 H0Q UNK X 22 -22.547 14.966 -5.925 0.00 0.00 SYST -ATOM 419 H0R UNK X 22 -23.106 12.756 -4.017 0.00 0.00 SYST -ATOM 420 H0S UNK X 22 -25.038 14.532 -5.597 0.00 0.00 SYST -ATOM 421 H0T UNK X 22 -24.584 14.740 -3.901 0.00 0.00 SYST -ATOM 422 H0U UNK X 22 -25.492 13.302 -4.401 0.00 0.00 SYST -ATOM 423 H0V UNK X 22 -23.852 12.657 -6.988 0.00 0.00 SYST -ATOM 424 H0W UNK X 22 -24.321 11.471 -5.754 0.00 0.00 SYST -ATOM 425 H0X UNK X 22 -22.618 11.665 -6.205 0.00 0.00 SYST -ATOM 426 C02 UNK X 23 -19.672 14.758 -6.956 0.00 0.00 SYST -ATOM 427 C03 UNK X 23 -19.755 16.017 -7.845 0.00 0.00 SYST -ATOM 428 C06 UNK X 23 -19.426 15.625 -9.288 0.00 0.00 SYST -ATOM 429 O07 UNK X 23 -18.684 14.683 -9.565 0.00 0.00 SYST -ATOM 430 N08 UNK X 23 -20.024 16.412 -10.249 0.00 0.00 SYST -ATOM 431 C09 UNK X 23 -19.760 16.198 -11.666 0.00 0.00 SYST -ATOM 432 C0A UNK X 23 -20.973 16.593 -12.501 0.00 0.00 SYST -ATOM 433 C0B UNK X 23 -18.518 16.970 -12.104 0.00 0.00 SYST -ATOM 434 H0H UNK X 23 -20.365 14.009 -7.363 0.00 0.00 SYST -ATOM 435 H0I UNK X 23 -18.675 14.308 -7.023 0.00 0.00 SYST -ATOM 436 H0J UNK X 23 -20.798 16.361 -7.826 0.00 0.00 SYST -ATOM 437 H0Q UNK X 23 -20.518 17.248 -9.962 0.00 0.00 SYST -ATOM 438 H0R UNK X 23 -19.574 15.128 -11.820 0.00 0.00 SYST -ATOM 439 H0S UNK X 23 -21.213 17.655 -12.381 0.00 0.00 SYST -ATOM 440 H0T UNK X 23 -21.855 16.017 -12.198 0.00 0.00 SYST -ATOM 441 H0U UNK X 23 -20.792 16.400 -13.563 0.00 0.00 SYST -ATOM 442 H0V UNK X 23 -18.657 18.049 -11.977 0.00 0.00 SYST -ATOM 443 H0W UNK X 23 -18.293 16.776 -13.158 0.00 0.00 SYST -ATOM 444 H0X UNK X 23 -17.645 16.677 -11.512 0.00 0.00 SYST -ATOM 445 C02 UNK X 24 -18.870 17.190 -7.383 0.00 0.00 SYST -ATOM 446 C03 UNK X 24 -19.634 18.349 -6.708 0.00 0.00 SYST -ATOM 447 C06 UNK X 24 -18.636 19.453 -6.345 0.00 0.00 SYST -ATOM 448 O07 UNK X 24 -17.454 19.219 -6.092 0.00 0.00 SYST -ATOM 449 N08 UNK X 24 -19.167 20.724 -6.322 0.00 0.00 SYST -ATOM 450 C09 UNK X 24 -18.355 21.871 -5.939 0.00 0.00 SYST -ATOM 451 C0A UNK X 24 -18.833 23.129 -6.655 0.00 0.00 SYST -ATOM 452 C0B UNK X 24 -18.375 22.061 -4.424 0.00 0.00 SYST -ATOM 453 H0H UNK X 24 -18.345 17.595 -8.259 0.00 0.00 SYST -ATOM 454 H0I UNK X 24 -18.087 16.808 -6.717 0.00 0.00 SYST -ATOM 455 H0J UNK X 24 -20.325 18.762 -7.454 0.00 0.00 SYST -ATOM 456 H0Q UNK X 24 -20.169 20.840 -6.413 0.00 0.00 SYST -ATOM 457 H0R UNK X 24 -17.321 21.675 -6.248 0.00 0.00 SYST -ATOM 458 H0S UNK X 24 -19.868 23.372 -6.389 0.00 0.00 SYST -ATOM 459 H0T UNK X 24 -18.792 22.994 -7.741 0.00 0.00 SYST -ATOM 460 H0U UNK X 24 -18.203 23.986 -6.396 0.00 0.00 SYST -ATOM 461 H0V UNK X 24 -19.388 22.267 -4.064 0.00 0.00 SYST -ATOM 462 H0W UNK X 24 -17.730 22.896 -4.129 0.00 0.00 SYST -ATOM 463 H0X UNK X 24 -18.020 21.161 -3.911 0.00 0.00 SYST -ATOM 464 C02 UNK X 25 -20.466 17.941 -5.478 0.00 0.00 SYST -ATOM 465 C03 UNK X 25 -21.989 17.874 -5.721 0.00 0.00 SYST -ATOM 466 C06 UNK X 25 -22.683 17.501 -4.408 0.00 0.00 SYST -ATOM 467 O07 UNK X 25 -22.134 16.824 -3.539 0.00 0.00 SYST -ATOM 468 N08 UNK X 25 -23.968 17.981 -4.280 0.00 0.00 SYST -ATOM 469 C09 UNK X 25 -24.777 17.661 -3.110 0.00 0.00 SYST -ATOM 470 C0A UNK X 25 -25.754 18.792 -2.809 0.00 0.00 SYST -ATOM 471 C0B UNK X 25 -25.513 16.339 -3.313 0.00 0.00 SYST -ATOM 472 H0H UNK X 25 -20.282 18.669 -4.676 0.00 0.00 SYST -ATOM 473 H0I UNK X 25 -20.097 16.980 -5.098 0.00 0.00 SYST -ATOM 474 H0J UNK X 25 -22.319 18.886 -5.993 0.00 0.00 SYST -ATOM 475 H0Q UNK X 25 -24.410 18.421 -5.077 0.00 0.00 SYST -ATOM 476 H0R UNK X 25 -24.105 17.553 -2.251 0.00 0.00 SYST -ATOM 477 H0S UNK X 25 -26.449 18.952 -3.640 0.00 0.00 SYST -ATOM 478 H0T UNK X 25 -25.216 19.732 -2.641 0.00 0.00 SYST -ATOM 479 H0U UNK X 25 -26.339 18.571 -1.911 0.00 0.00 SYST -ATOM 480 H0V UNK X 25 -26.206 16.397 -4.159 0.00 0.00 SYST -ATOM 481 H0W UNK X 25 -26.087 16.074 -2.419 0.00 0.00 SYST -ATOM 482 H0X UNK X 25 -24.810 15.525 -3.517 0.00 0.00 SYST -ATOM 483 C02 UNK X 26 -22.419 16.924 -6.854 0.00 0.00 SYST -ATOM 484 C03 UNK X 26 -22.846 17.627 -8.160 0.00 0.00 SYST -ATOM 485 C06 UNK X 26 -23.285 16.565 -9.172 0.00 0.00 SYST -ATOM 486 O07 UNK X 26 -22.830 15.421 -9.169 0.00 0.00 SYST -ATOM 487 N08 UNK X 26 -24.225 16.993 -10.085 0.00 0.00 SYST -ATOM 488 C09 UNK X 26 -24.697 16.112 -11.145 0.00 0.00 SYST -ATOM 489 C0A UNK X 26 -26.137 16.449 -11.518 0.00 0.00 SYST -ATOM 490 C0B UNK X 26 -23.780 16.198 -12.363 0.00 0.00 SYST -ATOM 491 H0H UNK X 26 -23.266 16.322 -6.500 0.00 0.00 SYST -ATOM 492 H0I UNK X 26 -21.609 16.211 -7.051 0.00 0.00 SYST -ATOM 493 H0J UNK X 26 -23.725 18.242 -7.926 0.00 0.00 SYST -ATOM 494 H0Q UNK X 26 -24.465 17.976 -10.119 0.00 0.00 SYST -ATOM 495 H0R UNK X 26 -24.675 15.082 -10.769 0.00 0.00 SYST -ATOM 496 H0S UNK X 26 -26.223 17.473 -11.897 0.00 0.00 SYST -ATOM 497 H0T UNK X 26 -26.793 16.361 -10.645 0.00 0.00 SYST -ATOM 498 H0U UNK X 26 -26.507 15.767 -12.291 0.00 0.00 SYST -ATOM 499 H0V UNK X 26 -23.773 17.209 -12.783 0.00 0.00 SYST -ATOM 500 H0W UNK X 26 -24.108 15.505 -13.145 0.00 0.00 SYST -ATOM 501 H0X UNK X 26 -22.749 15.944 -12.096 0.00 0.00 SYST -ATOM 502 C02 UNK X 27 -21.778 18.554 -8.771 0.00 0.00 SYST -ATOM 503 C03 UNK X 27 -22.045 20.062 -8.578 0.00 0.00 SYST -ATOM 504 C06 UNK X 27 -20.931 20.853 -9.271 0.00 0.00 SYST -ATOM 505 O07 UNK X 27 -19.792 20.407 -9.411 0.00 0.00 SYST -ATOM 506 N08 UNK X 27 -21.306 22.100 -9.720 0.00 0.00 SYST -ATOM 507 C09 UNK X 27 -20.341 22.993 -10.349 0.00 0.00 SYST -ATOM 508 C0A UNK X 27 -21.029 23.891 -11.371 0.00 0.00 SYST -ATOM 509 C0B UNK X 27 -19.610 23.822 -9.295 0.00 0.00 SYST -ATOM 510 H0H UNK X 27 -21.721 18.354 -9.850 0.00 0.00 SYST -ATOM 511 H0I UNK X 27 -20.795 18.284 -8.366 0.00 0.00 SYST -ATOM 512 H0J UNK X 27 -22.985 20.295 -9.094 0.00 0.00 SYST -ATOM 513 H0Q UNK X 27 -22.216 22.462 -9.464 0.00 0.00 SYST -ATOM 514 H0R UNK X 27 -19.602 22.379 -10.877 0.00 0.00 SYST -ATOM 515 H0S UNK X 27 -21.787 24.526 -10.900 0.00 0.00 SYST -ATOM 516 H0T UNK X 27 -21.530 23.289 -12.138 0.00 0.00 SYST -ATOM 517 H0U UNK X 27 -20.302 24.539 -11.870 0.00 0.00 SYST -ATOM 518 H0V UNK X 27 -20.306 24.461 -8.741 0.00 0.00 SYST -ATOM 519 H0W UNK X 27 -18.854 24.462 -9.761 0.00 0.00 SYST -ATOM 520 H0X UNK X 27 -19.106 23.176 -8.568 0.00 0.00 SYST -ATOM 521 C02 UNK X 28 -22.197 20.506 -7.111 0.00 0.00 SYST -ATOM 522 C03 UNK X 28 -23.647 20.804 -6.674 0.00 0.00 SYST -ATOM 523 C06 UNK X 28 -23.636 21.273 -5.216 0.00 0.00 SYST -ATOM 524 O07 UNK X 28 -22.777 20.913 -4.412 0.00 0.00 SYST -ATOM 525 N08 UNK X 28 -24.665 22.125 -4.877 0.00 0.00 SYST -ATOM 526 C09 UNK X 28 -24.821 22.610 -3.512 0.00 0.00 SYST -ATOM 527 C0A UNK X 28 -25.457 23.995 -3.505 0.00 0.00 SYST -ATOM 528 C0B UNK X 28 -25.642 21.625 -2.683 0.00 0.00 SYST -ATOM 529 H0H UNK X 28 -21.602 21.416 -6.960 0.00 0.00 SYST -ATOM 530 H0I UNK X 28 -21.750 19.746 -6.458 0.00 0.00 SYST -ATOM 531 H0J UNK X 28 -24.005 21.642 -7.287 0.00 0.00 SYST -ATOM 532 H0Q UNK X 28 -25.411 22.283 -5.543 0.00 0.00 SYST -ATOM 533 H0R UNK X 28 -23.824 22.690 -3.063 0.00 0.00 SYST -ATOM 534 H0S UNK X 28 -26.458 23.978 -3.951 0.00 0.00 SYST -ATOM 535 H0T UNK X 28 -24.849 24.702 -4.081 0.00 0.00 SYST -ATOM 536 H0U UNK X 28 -25.544 24.378 -2.483 0.00 0.00 SYST -ATOM 537 H0V UNK X 28 -26.654 21.514 -3.088 0.00 0.00 SYST -ATOM 538 H0W UNK X 28 -25.724 21.965 -1.645 0.00 0.00 SYST -ATOM 539 H0X UNK X 28 -25.178 20.633 -2.679 0.00 0.00 SYST -ATOM 540 C02 UNK X 29 -24.631 19.635 -6.863 0.00 0.00 SYST -ATOM 541 C03 UNK X 29 -25.595 19.789 -8.059 0.00 0.00 SYST -ATOM 542 C06 UNK X 29 -26.535 18.581 -8.094 0.00 0.00 SYST -ATOM 543 O07 UNK X 29 -26.207 17.475 -7.663 0.00 0.00 SYST -ATOM 544 N08 UNK X 29 -27.771 18.829 -8.649 0.00 0.00 SYST -ATOM 545 C09 UNK X 29 -28.753 17.763 -8.805 0.00 0.00 SYST -ATOM 546 C0A UNK X 29 -30.168 18.322 -8.711 0.00 0.00 SYST -ATOM 547 C0B UNK X 29 -28.540 17.026 -10.125 0.00 0.00 SYST -ATOM 548 H0H UNK X 29 -25.234 19.537 -5.951 0.00 0.00 SYST -ATOM 549 H0I UNK X 29 -24.064 18.700 -6.948 0.00 0.00 SYST -ATOM 550 H0J UNK X 29 -26.210 20.679 -7.868 0.00 0.00 SYST -ATOM 551 H0Q UNK X 29 -27.937 19.719 -9.102 0.00 0.00 SYST -ATOM 552 H0R UNK X 29 -28.613 17.049 -7.985 0.00 0.00 SYST -ATOM 553 H0S UNK X 29 -30.365 19.050 -9.505 0.00 0.00 SYST -ATOM 554 H0T UNK X 29 -30.321 18.828 -7.751 0.00 0.00 SYST -ATOM 555 H0U UNK X 29 -30.908 17.519 -8.793 0.00 0.00 SYST -ATOM 556 H0V UNK X 29 -28.676 17.697 -10.979 0.00 0.00 SYST -ATOM 557 H0W UNK X 29 -29.249 16.197 -10.224 0.00 0.00 SYST -ATOM 558 H0X UNK X 29 -27.527 16.615 -10.186 0.00 0.00 SYST -ATOM 559 C02 UNK X 30 -24.905 19.984 -9.422 0.00 0.00 SYST -ATOM 560 C03 UNK X 30 -24.951 21.426 -9.969 0.00 0.00 SYST -ATOM 561 C04 UNK X 30 -24.343 22.489 -9.035 0.00 0.00 SYST -ATOM 562 C05 UNK X 30 -22.857 22.315 -8.747 0.00 0.00 SYST -ATOM 563 C06 UNK X 30 -24.269 21.456 -11.340 0.00 0.00 SYST -ATOM 564 O07 UNK X 30 -23.371 20.672 -11.649 0.00 0.00 SYST -ATOM 565 N08 UNK X 30 -24.738 22.429 -12.196 0.00 0.00 SYST -ATOM 566 C09 UNK X 30 -24.147 22.618 -13.514 0.00 0.00 SYST -ATOM 567 C0A UNK X 30 -25.190 23.140 -14.497 0.00 0.00 SYST -ATOM 568 C0B UNK X 30 -22.947 23.559 -13.436 0.00 0.00 SYST -ATOM 569 H0H UNK X 30 -25.392 19.326 -10.155 0.00 0.00 SYST -ATOM 570 H0I UNK X 30 -23.867 19.634 -9.351 0.00 0.00 SYST -ATOM 571 H0J UNK X 30 -26.008 21.683 -10.121 0.00 0.00 SYST -ATOM 572 H0K UNK X 30 -24.889 22.490 -8.085 0.00 0.00 SYST -ATOM 573 H0M UNK X 30 -24.492 23.486 -9.469 0.00 0.00 SYST -ATOM 574 H0N UNK X 30 -22.599 21.283 -8.498 0.00 0.00 SYST -ATOM 575 H0O UNK X 30 -22.566 22.942 -7.898 0.00 0.00 SYST -ATOM 576 H0P UNK X 30 -22.257 22.624 -9.609 0.00 0.00 SYST -ATOM 577 H0Q UNK X 30 -25.384 23.124 -11.842 0.00 0.00 SYST -ATOM 578 H0R UNK X 30 -23.798 21.643 -13.874 0.00 0.00 SYST -ATOM 579 H0S UNK X 30 -25.582 24.114 -14.184 0.00 0.00 SYST -ATOM 580 H0T UNK X 30 -26.036 22.448 -14.567 0.00 0.00 SYST -ATOM 581 H0U UNK X 30 -24.759 23.251 -15.497 0.00 0.00 SYST -ATOM 582 H0V UNK X 30 -23.246 24.553 -13.087 0.00 0.00 SYST -ATOM 583 H0W UNK X 30 -22.476 23.669 -14.418 0.00 0.00 SYST -ATOM 584 H0X UNK X 30 -22.194 23.177 -12.738 0.00 0.00 SYST -CONECT 1 2 11 12 13 -CONECT 2 1 3 14 15 -CONECT 3 2 4 16 17 28 -CONECT 4 3 5 18 -CONECT 5 4 6 7 -CONECT 6 5 -CONECT 7 5 8 19 -CONECT 8 7 9 10 20 -CONECT 9 8 21 22 23 -CONECT 10 8 24 25 26 -CONECT 11 1 -CONECT 12 1 -CONECT 13 1 -CONECT 14 2 -CONECT 15 2 -CONECT 16 3 -CONECT 17 3 -CONECT 18 4 -CONECT 19 7 -CONECT 20 8 -CONECT 21 9 -CONECT 22 9 -CONECT 23 9 -CONECT 24 10 -CONECT 25 10 -CONECT 26 10 -CONECT 27 28 35 36 47 -CONECT 28 3 27 29 37 -CONECT 29 28 30 31 -CONECT 30 29 -CONECT 31 29 32 38 -CONECT 32 31 33 34 39 -CONECT 33 32 40 41 42 -CONECT 34 32 43 44 45 -CONECT 35 27 -CONECT 36 27 -CONECT 37 28 -CONECT 38 31 -CONECT 39 32 -CONECT 40 33 -CONECT 41 33 -CONECT 42 33 -CONECT 43 34 -CONECT 44 34 -CONECT 45 34 -CONECT 46 47 54 55 66 -CONECT 47 27 46 48 56 -CONECT 48 47 49 50 -CONECT 49 48 -CONECT 50 48 51 57 -CONECT 51 50 52 53 58 -CONECT 52 51 59 60 61 -CONECT 53 51 62 63 64 -CONECT 54 46 -CONECT 55 46 -CONECT 56 47 -CONECT 57 50 -CONECT 58 51 -CONECT 59 52 -CONECT 60 52 -CONECT 61 52 -CONECT 62 53 -CONECT 63 53 -CONECT 64 53 -CONECT 65 66 73 74 85 -CONECT 66 46 65 67 75 -CONECT 67 66 68 69 -CONECT 68 67 -CONECT 69 67 70 76 -CONECT 70 69 71 72 77 -CONECT 71 70 78 79 80 -CONECT 72 70 81 82 83 -CONECT 73 65 -CONECT 74 65 -CONECT 75 66 -CONECT 76 69 -CONECT 77 70 -CONECT 78 71 -CONECT 79 71 -CONECT 80 71 -CONECT 81 72 -CONECT 82 72 -CONECT 83 72 -CONECT 84 85 92 93 104 -CONECT 85 65 84 86 94 -CONECT 86 85 87 88 -CONECT 87 86 -CONECT 88 86 89 95 -CONECT 89 88 90 91 96 -CONECT 90 89 97 98 99 -CONECT 91 89 100 101 102 -CONECT 92 84 -CONECT 93 84 -CONECT 94 85 -CONECT 95 88 -CONECT 96 89 -CONECT 97 90 -CONECT 98 90 -CONECT 99 90 -CONECT 100 91 -CONECT 101 91 -CONECT 102 91 -CONECT 103 104 111 112 123 -CONECT 104 84 103 105 113 -CONECT 105 104 106 107 -CONECT 106 105 -CONECT 107 105 108 114 -CONECT 108 107 109 110 115 -CONECT 109 108 116 117 118 -CONECT 110 108 119 120 121 -CONECT 111 103 -CONECT 112 103 -CONECT 113 104 -CONECT 114 107 -CONECT 115 108 -CONECT 116 109 -CONECT 117 109 -CONECT 118 109 -CONECT 119 110 -CONECT 120 110 -CONECT 121 110 -CONECT 122 123 130 131 142 -CONECT 123 103 122 124 132 -CONECT 124 123 125 126 -CONECT 125 124 -CONECT 126 124 127 133 -CONECT 127 126 128 129 134 -CONECT 128 127 135 136 137 -CONECT 129 127 138 139 140 -CONECT 130 122 -CONECT 131 122 -CONECT 132 123 -CONECT 133 126 -CONECT 134 127 -CONECT 135 128 -CONECT 136 128 -CONECT 137 128 -CONECT 138 129 -CONECT 139 129 -CONECT 140 129 -CONECT 141 142 149 150 161 -CONECT 142 122 141 143 151 -CONECT 143 142 144 145 -CONECT 144 143 -CONECT 145 143 146 152 -CONECT 146 145 147 148 153 -CONECT 147 146 154 155 156 -CONECT 148 146 157 158 159 -CONECT 149 141 -CONECT 150 141 -CONECT 151 142 -CONECT 152 145 -CONECT 153 146 -CONECT 154 147 -CONECT 155 147 -CONECT 156 147 -CONECT 157 148 -CONECT 158 148 -CONECT 159 148 -CONECT 160 161 168 169 180 -CONECT 161 141 160 162 170 -CONECT 162 161 163 164 -CONECT 163 162 -CONECT 164 162 165 171 -CONECT 165 164 166 167 172 -CONECT 166 165 173 174 175 -CONECT 167 165 176 177 178 -CONECT 168 160 -CONECT 169 160 -CONECT 170 161 -CONECT 171 164 -CONECT 172 165 -CONECT 173 166 -CONECT 174 166 -CONECT 175 166 -CONECT 176 167 -CONECT 177 167 -CONECT 178 167 -CONECT 179 180 187 188 199 -CONECT 180 160 179 181 189 -CONECT 181 180 182 183 -CONECT 182 181 -CONECT 183 181 184 190 -CONECT 184 183 185 186 191 -CONECT 185 184 192 193 194 -CONECT 186 184 195 196 197 -CONECT 187 179 -CONECT 188 179 -CONECT 189 180 -CONECT 190 183 -CONECT 191 184 -CONECT 192 185 -CONECT 193 185 -CONECT 194 185 -CONECT 195 186 -CONECT 196 186 -CONECT 197 186 -CONECT 198 199 206 207 218 -CONECT 199 179 198 200 208 -CONECT 200 199 201 202 -CONECT 201 200 -CONECT 202 200 203 209 -CONECT 203 202 204 205 210 -CONECT 204 203 211 212 213 -CONECT 205 203 214 215 216 -CONECT 206 198 -CONECT 207 198 -CONECT 208 199 -CONECT 209 202 -CONECT 210 203 -CONECT 211 204 -CONECT 212 204 -CONECT 213 204 -CONECT 214 205 -CONECT 215 205 -CONECT 216 205 -CONECT 217 218 225 226 237 -CONECT 218 198 217 219 227 -CONECT 219 218 220 221 -CONECT 220 219 -CONECT 221 219 222 228 -CONECT 222 221 223 224 229 -CONECT 223 222 230 231 232 -CONECT 224 222 233 234 235 -CONECT 225 217 -CONECT 226 217 -CONECT 227 218 -CONECT 228 221 -CONECT 229 222 -CONECT 230 223 -CONECT 231 223 -CONECT 232 223 -CONECT 233 224 -CONECT 234 224 -CONECT 235 224 -CONECT 236 237 244 245 256 -CONECT 237 217 236 238 246 -CONECT 238 237 239 240 -CONECT 239 238 -CONECT 240 238 241 247 -CONECT 241 240 242 243 248 -CONECT 242 241 249 250 251 -CONECT 243 241 252 253 254 -CONECT 244 236 -CONECT 245 236 -CONECT 246 237 -CONECT 247 240 -CONECT 248 241 -CONECT 249 242 -CONECT 250 242 -CONECT 251 242 -CONECT 252 243 -CONECT 253 243 -CONECT 254 243 -CONECT 255 256 263 264 275 -CONECT 256 236 255 257 265 -CONECT 257 256 258 259 -CONECT 258 257 -CONECT 259 257 260 266 -CONECT 260 259 261 262 267 -CONECT 261 260 268 269 270 -CONECT 262 260 271 272 273 -CONECT 263 255 -CONECT 264 255 -CONECT 265 256 -CONECT 266 259 -CONECT 267 260 -CONECT 268 261 -CONECT 269 261 -CONECT 270 261 -CONECT 271 262 -CONECT 272 262 -CONECT 273 262 -CONECT 274 275 282 283 294 -CONECT 275 255 274 276 284 -CONECT 276 275 277 278 -CONECT 277 276 -CONECT 278 276 279 285 -CONECT 279 278 280 281 286 -CONECT 280 279 287 288 289 -CONECT 281 279 290 291 292 -CONECT 282 274 -CONECT 283 274 -CONECT 284 275 -CONECT 285 278 -CONECT 286 279 -CONECT 287 280 -CONECT 288 280 -CONECT 289 280 -CONECT 290 281 -CONECT 291 281 -CONECT 292 281 -CONECT 293 294 301 302 313 -CONECT 294 274 293 295 303 -CONECT 295 294 296 297 -CONECT 296 295 -CONECT 297 295 298 304 -CONECT 298 297 299 300 305 -CONECT 299 298 306 307 308 -CONECT 300 298 309 310 311 -CONECT 301 293 -CONECT 302 293 -CONECT 303 294 -CONECT 304 297 -CONECT 305 298 -CONECT 306 299 -CONECT 307 299 -CONECT 308 299 -CONECT 309 300 -CONECT 310 300 -CONECT 311 300 -CONECT 312 313 320 321 332 -CONECT 313 293 312 314 322 -CONECT 314 313 315 316 -CONECT 315 314 -CONECT 316 314 317 323 -CONECT 317 316 318 319 324 -CONECT 318 317 325 326 327 -CONECT 319 317 328 329 330 -CONECT 320 312 -CONECT 321 312 -CONECT 322 313 -CONECT 323 316 -CONECT 324 317 -CONECT 325 318 -CONECT 326 318 -CONECT 327 318 -CONECT 328 319 -CONECT 329 319 -CONECT 330 319 -CONECT 331 332 339 340 351 -CONECT 332 312 331 333 341 -CONECT 333 332 334 335 -CONECT 334 333 -CONECT 335 333 336 342 -CONECT 336 335 337 338 343 -CONECT 337 336 344 345 346 -CONECT 338 336 347 348 349 -CONECT 339 331 -CONECT 340 331 -CONECT 341 332 -CONECT 342 335 -CONECT 343 336 -CONECT 344 337 -CONECT 345 337 -CONECT 346 337 -CONECT 347 338 -CONECT 348 338 -CONECT 349 338 -CONECT 350 351 358 359 370 -CONECT 351 331 350 352 360 -CONECT 352 351 353 354 -CONECT 353 352 -CONECT 354 352 355 361 -CONECT 355 354 356 357 362 -CONECT 356 355 363 364 365 -CONECT 357 355 366 367 368 -CONECT 358 350 -CONECT 359 350 -CONECT 360 351 -CONECT 361 354 -CONECT 362 355 -CONECT 363 356 -CONECT 364 356 -CONECT 365 356 -CONECT 366 357 -CONECT 367 357 -CONECT 368 357 -CONECT 369 370 377 378 389 -CONECT 370 350 369 371 379 -CONECT 371 370 372 373 -CONECT 372 371 -CONECT 373 371 374 380 -CONECT 374 373 375 376 381 -CONECT 375 374 382 383 384 -CONECT 376 374 385 386 387 -CONECT 377 369 -CONECT 378 369 -CONECT 379 370 -CONECT 380 373 -CONECT 381 374 -CONECT 382 375 -CONECT 383 375 -CONECT 384 375 -CONECT 385 376 -CONECT 386 376 -CONECT 387 376 -CONECT 388 389 396 397 408 -CONECT 389 369 388 390 398 -CONECT 390 389 391 392 -CONECT 391 390 -CONECT 392 390 393 399 -CONECT 393 392 394 395 400 -CONECT 394 393 401 402 403 -CONECT 395 393 404 405 406 -CONECT 396 388 -CONECT 397 388 -CONECT 398 389 -CONECT 399 392 -CONECT 400 393 -CONECT 401 394 -CONECT 402 394 -CONECT 403 394 -CONECT 404 395 -CONECT 405 395 -CONECT 406 395 -CONECT 407 408 415 416 427 -CONECT 408 388 407 409 417 -CONECT 409 408 410 411 -CONECT 410 409 -CONECT 411 409 412 418 -CONECT 412 411 413 414 419 -CONECT 413 412 420 421 422 -CONECT 414 412 423 424 425 -CONECT 415 407 -CONECT 416 407 -CONECT 417 408 -CONECT 418 411 -CONECT 419 412 -CONECT 420 413 -CONECT 421 413 -CONECT 422 413 -CONECT 423 414 -CONECT 424 414 -CONECT 425 414 -CONECT 426 427 434 435 446 -CONECT 427 407 426 428 436 -CONECT 428 427 429 430 -CONECT 429 428 -CONECT 430 428 431 437 -CONECT 431 430 432 433 438 -CONECT 432 431 439 440 441 -CONECT 433 431 442 443 444 -CONECT 434 426 -CONECT 435 426 -CONECT 436 427 -CONECT 437 430 -CONECT 438 431 -CONECT 439 432 -CONECT 440 432 -CONECT 441 432 -CONECT 442 433 -CONECT 443 433 -CONECT 444 433 -CONECT 445 446 453 454 465 -CONECT 446 426 445 447 455 -CONECT 447 446 448 449 -CONECT 448 447 -CONECT 449 447 450 456 -CONECT 450 449 451 452 457 -CONECT 451 450 458 459 460 -CONECT 452 450 461 462 463 -CONECT 453 445 -CONECT 454 445 -CONECT 455 446 -CONECT 456 449 -CONECT 457 450 -CONECT 458 451 -CONECT 459 451 -CONECT 460 451 -CONECT 461 452 -CONECT 462 452 -CONECT 463 452 -CONECT 464 465 472 473 484 -CONECT 465 445 464 466 474 -CONECT 466 465 467 468 -CONECT 467 466 -CONECT 468 466 469 475 -CONECT 469 468 470 471 476 -CONECT 470 469 477 478 479 -CONECT 471 469 480 481 482 -CONECT 472 464 -CONECT 473 464 -CONECT 474 465 -CONECT 475 468 -CONECT 476 469 -CONECT 477 470 -CONECT 478 470 -CONECT 479 470 -CONECT 480 471 -CONECT 481 471 -CONECT 482 471 -CONECT 483 484 491 492 503 -CONECT 484 464 483 485 493 -CONECT 485 484 486 487 -CONECT 486 485 -CONECT 487 485 488 494 -CONECT 488 487 489 490 495 -CONECT 489 488 496 497 498 -CONECT 490 488 499 500 501 -CONECT 491 483 -CONECT 492 483 -CONECT 493 484 -CONECT 494 487 -CONECT 495 488 -CONECT 496 489 -CONECT 497 489 -CONECT 498 489 -CONECT 499 490 -CONECT 500 490 -CONECT 501 490 -CONECT 502 503 510 511 522 -CONECT 503 483 502 504 512 -CONECT 504 503 505 506 -CONECT 505 504 -CONECT 506 504 507 513 -CONECT 507 506 508 509 514 -CONECT 508 507 515 516 517 -CONECT 509 507 518 519 520 -CONECT 510 502 -CONECT 511 502 -CONECT 512 503 -CONECT 513 506 -CONECT 514 507 -CONECT 515 508 -CONECT 516 508 -CONECT 517 508 -CONECT 518 509 -CONECT 519 509 -CONECT 520 509 -CONECT 521 522 529 530 541 -CONECT 522 502 521 523 531 -CONECT 523 522 524 525 -CONECT 524 523 -CONECT 525 523 526 532 -CONECT 526 525 527 528 533 -CONECT 527 526 534 535 536 -CONECT 528 526 537 538 539 -CONECT 529 521 -CONECT 530 521 -CONECT 531 522 -CONECT 532 525 -CONECT 533 526 -CONECT 534 527 -CONECT 535 527 -CONECT 536 527 -CONECT 537 528 -CONECT 538 528 -CONECT 539 528 -CONECT 540 541 548 549 560 -CONECT 541 521 540 542 550 -CONECT 542 541 543 544 -CONECT 543 542 -CONECT 544 542 545 551 -CONECT 545 544 546 547 552 -CONECT 546 545 553 554 555 -CONECT 547 545 556 557 558 -CONECT 548 540 -CONECT 549 540 -CONECT 550 541 -CONECT 551 544 -CONECT 552 545 -CONECT 553 546 -CONECT 554 546 -CONECT 555 546 -CONECT 556 547 -CONECT 557 547 -CONECT 558 547 -CONECT 559 560 569 570 -CONECT 560 540 559 561 563 571 -CONECT 561 560 562 572 573 -CONECT 562 561 574 575 576 -CONECT 563 560 564 565 -CONECT 564 563 -CONECT 565 563 566 577 -CONECT 566 565 567 568 578 -CONECT 567 566 579 580 581 -CONECT 568 566 582 583 584 -CONECT 569 559 -CONECT 570 559 -CONECT 571 560 -CONECT 572 561 -CONECT 573 561 -CONECT 574 562 -CONECT 575 562 -CONECT 576 562 -CONECT 577 565 -CONECT 578 566 -CONECT 579 567 -CONECT 580 567 -CONECT 581 567 -CONECT 582 568 -CONECT 583 568 -CONECT 584 568 -END diff --git a/PNIPAM_example_validation/prod_run.mdp b/PNIPAM_example_validation/prod_run.mdp deleted file mode 100644 index 2127a99..0000000 --- a/PNIPAM_example_validation/prod_run.mdp +++ /dev/null @@ -1,79 +0,0 @@ -;Production run - -title = MD simulation ;change to what you want -constraints = h-bonds -;define = -DPOSRES - -integrator = md -dt = 0.002 ; ps ! -nsteps = 500000000 ; 1000 ns -nstcomm = 1000 . - -;; trr file outputs -nstxout = 0 ; this is used for a trr file, no need to include -nstvout = 0 ; this is used for trr files, no need to include for xtc files -nstfout = 0 ; this is used for trr files, no need to include for xtc files - -;; xtc file outputs -nstxout-compressed = 25000 - - -nstlist = 20 -; frequency to update neighbour list. Gromacs manual says that a value of 20 or 40 gives the best performance on parallel simulations and GPUs - -;; periodic boundary conditions -; ns_type = grid ; only used in conjunction with pbc = xy -; pbc = xy ; pbc in the x and y directions only. hard wall potential in the z direction. -pbc = xyz ; default for gromacs - - -;coulombtype = reaction-field -;rcoulomb = 1.4 -;rlist = 1.4 -;rvdw = 1.4 -;epsilon-rf = 61 - -;; values for PME electrostatics -coulombtype = pme -rlist = 1.0 ; rlist should be >= rcoulomb -rcoulomb = 1.0 -pme_order = 4 ; GPU only supports 4 -fourierspacing = 0.16 -rvdw = 1.0 ;gromacs manual suggests 1.5 is better than 1.4 for good electrostatic calcs. - - -;; temperature coupling is on the same number of groups that you set in the index file -Tcoupl = v-rescale -tau_t = 0.1 0.1 - -tc-grps = water non-water -ref_t = 300 300 - - - -;; Pressure coupling is on the same number of group -Pcoupl = Berendsen ; berendsen for equilibration -tau_p = 0.5 - -Pcoupltype = isotropic -compressibility = 4.5e-5 -ref_p = 1.0 -refcoord-scaling = all ;scaling of coordinates with the scaling matrix of the pressure coupling -gen_vel = yes ; intial boltzmann distribution of velocities for bonds, angles, etc -gen_temp = 300.0 -gen_seed = -1 - -;; Type of constraint algorithm -;;settings for LINCS -constraint-algorithm = lincs -lincs-order = 4 -; Highest order in the expansion of the constraint coupling matrix. When constraints form triangles, an additional expansion of the same order is applied on top of the normal expansion only for the couplings within such triangles. For “normal” MD simulations an order of 4 usually suffices, 6 is needed for large time-steps with virtual sites. - -lincs-iter = 1 -;Number of iterations to correct for rotational lengthening in LINCS. For normal runs a single step is sufficient, but for NVE runs where you want to conserve energy accurately or for accurate energy minimization in double precision you might want to increase it to 2. Note that in single precision using more than 1 iteration will often lead to worse accuracy due to amplification of rounding errors. - -;lincs-warnangle = 30 ;(30) [deg] maximum angle that a bond can rotate before LINCS will complain - -;; settings for SHAKE -;constraint-algorithm = shake -;shake-tol = 0.0001 diff --git a/star_polymer_validation/build_itp.py b/star_polymer_validation/build_itp.py new file mode 100644 index 0000000..e8ccf17 --- /dev/null +++ b/star_polymer_validation/build_itp.py @@ -0,0 +1,146 @@ +# Construction of a 4-arm PEG star polymer from single monomeric units + +# Import required Classes from PolyTop +from polytop.Junction import Junction +from polytop.Monomer import Monomer +from polytop.Visualize import Visualize +from polytop.Polymer import Polymer +from polytop.Topology import Topology + + +# ----- Load in monomer Topologies from the extended monomer ITP files ----- + +# Topology format is 'gromos' by default, but it is recommended to specify the +# format for clarity and readability. +ethanol = Topology.from_ITP("monomers/extended_ethanol.itp", format="gromos") # main arm monomer +methane = Topology.from_ITP("monomers/extended_methane.itp", format="gromos") # terminal monomer +neopentane = Topology.from_ITP("monomers/extended_neopentane.itp", format="gromos") # central monomer + + +# ----- Create Junctions for the different Monomers to join to and from ----- + +# Provide the bonding atom and the leaving atom, in that order, for the Junction +# The two atoms used to create a Junction MUST have a bond between them. + +# Note that junctions are specified for extend() by their name attribute and +# NOT by the variable name they are assigned to (which are instead used to pass +# them into a Monomer object). + +# You will see that all of the Junctions created below have a unique name to +# prevent randomisation or uncertainty in the extension, and thus ensure repeatability. + +# Create unique Junctions for the Monomers that make up each of the 4 arms of +# the star, as well as the central Monomer and the terminal Monomers. + +# Junctions for the central 'neopentane' Monomer that will initiate the Polymer +# One junction for each of the arms of the star +j1 = Junction(neopentane.get_atom("C1"), neopentane.get_atom("O1"), name = "branch1") +j2 = Junction(neopentane.get_atom("C3"), neopentane.get_atom("O2"), name = "branch2") +j3 = Junction(neopentane.get_atom("C4"), neopentane.get_atom("O3"), name = "branch3") +j4 = Junction(neopentane.get_atom("C5"), neopentane.get_atom("O4"), name = "branch4") + +# Junctions for each of the ethanol 'arm' Monomers +# The 'oxy*' Junctions will join to one of the central 'neopentane' Monomer +# Junctions (branch*), while the 'carb*'Junctions will join to an incoming +# ethanol Monomer to extend that arm further. Such that branch1 Junction joins +# to oxy1 Junction, and the carb1 Junction of the same Monomer will join to +# another incoming Monomer's oxy1 Junction. +oxy_j1 = Junction(ethanol.get_atom("O1"), ethanol.get_atom("C1"), name = "oxy1") +carb_j1 = Junction(ethanol.get_atom("C3"), ethanol.get_atom("O2"), name = "carb1") +oxy_j2 = Junction(ethanol.get_atom("O1"), ethanol.get_atom("C1"), name = "oxy2") +carb_j2 = Junction(ethanol.get_atom("C3"), ethanol.get_atom("O2"), name = "carb2") +oxy_j3 = Junction(ethanol.get_atom("O1"), ethanol.get_atom("C1"), name = "oxy3") +carb_j3 = Junction(ethanol.get_atom("C3"), ethanol.get_atom("O2"), name = "carb3") +oxy_j4 = Junction(ethanol.get_atom("O1"), ethanol.get_atom("C1"), name = "oxy4") +carb_j4 = Junction(ethanol.get_atom("C3"), ethanol.get_atom("O2"), name = "carb4") + +# Junctions for the 'terminal' Monomer that will terminate the Polymer's arms +# Note how only 1 Junction is created for the terminal Monomer, as this will +# act to cap the Polymer and prevent further extension as there will be no +# remaining Junctions. +# The 'term' Junction will join to the final 'ethanol' Monomer Junction (carb*) +term_j = Junction(methane.get_atom("C1"), methane.get_atom("O1"), name = "term") + + +# ----- Create Monomers from their Topologies and any specified Junctions ----- + +# Note that a unique Monomer has been created for each of the 4 arms with +# different Junctions, which ensures that only Monomers of the same type are +# joined to create the same arm, which means that all 4 arms will be the same +# desired length. +# If all Monomers had Junctions with the same names the polymerisation would be +# random and each of the arms would be different lengths. The lengths of each +# branch would also vary each time you built the Polymer, which is terrible for +# scientific replicability! +e1 = Monomer(ethanol, [oxy_j1, carb_j1]) +e2 = Monomer(ethanol, [oxy_j2, carb_j2]) +e3 = Monomer(ethanol, [oxy_j3, carb_j3]) +e4 = Monomer(ethanol, [oxy_j4, carb_j4]) + +central = Monomer(neopentane, [j1, j2, j3, j4]) + +terminal = Monomer(methane, [term_j]) # only needs one junction to join to the ends of each arm + + +# ----- Start the Polymer with one Monomer ----- + +# Only a Polymer object has access to the 'extend()' and 'extra_bond()' +# functions needed to join monomers together, so the first Monomer object must +# be converted to a Polymer object to build from. +# Since the polymer will be built starting from the 'central' Monomer and +# radiating outwards, the 'central' Monomer will be used to start the Polymer. +four_polymer = Polymer(central) + + +# ----- Extending the Polymer to reach the desired structure ----- + +# The extend() function joins an incoming Monomer object to the Polymer object +# that is invoking the method (in this case 'four_polymer'). +# The argument 'from_junction_name' specifies which Junction (by its name) in +# the Polymer will form a new bond to the incoming Monomer, while the argument +# 'to_junction_name' is the Junction in the incoming Monomer that will form a +# bond to the Polymer. Such that the Polymer Junction's 'monomer atom' will +# join to the Monomer Junction's 'monomer atom' and both of their 'leaving atoms' +# will be discarded. +# To ensure that you generate a valid topology, the two Junctions you join +# should have corresponding atoms and the same bond, angle and dihedral +# parameters, which will be ensured by using an appropriately extended topology +# and defining Junctions correctly. + +# attach three ethanols to each of the four junctions (branch1-branch4) of the +# central monomer, by extending each arm by 1 ethanol at a time. Extend from +# carb* or branch* Junctions to the matching numbered oxy* Junctions, and then +# finally from a carb* Junction to a "term" Junction. +four_polymer.extend(e1, from_junction_name="branch1", to_junction_name="oxy1") +four_polymer.extend(e2, from_junction_name="branch2", to_junction_name="oxy2") +four_polymer.extend(e3, from_junction_name="branch3", to_junction_name="oxy3") +four_polymer.extend(e4, from_junction_name="branch4", to_junction_name="oxy4") + +four_polymer.extend(e1, from_junction_name="carb1", to_junction_name="oxy1") +four_polymer.extend(e2, from_junction_name="carb2", to_junction_name="oxy2") +four_polymer.extend(e3, from_junction_name="carb3", to_junction_name="oxy3") +four_polymer.extend(e4, from_junction_name="carb4", to_junction_name="oxy4") + +four_polymer.extend(e1, from_junction_name="carb1", to_junction_name="oxy1") +four_polymer.extend(e2, from_junction_name="carb2", to_junction_name="oxy2") +four_polymer.extend(e3, from_junction_name="carb3", to_junction_name="oxy3") +four_polymer.extend(e4, from_junction_name="carb4", to_junction_name="oxy4") + +four_polymer.extend(terminal, from_junction_name="carb1", to_junction_name="term") +four_polymer.extend(terminal, from_junction_name="carb2", to_junction_name="term") +four_polymer.extend(terminal, from_junction_name="carb3", to_junction_name="term") +four_polymer.extend(terminal, from_junction_name="carb4", to_junction_name="term") + +# Optionally (but recommended), check the netcharge of the monomers is +# preserved and give it a descriptive name +print(f"netcharge = {four_polymer.topology.netcharge}") +four_polymer.topology.title = "four arm star polymer" # rename your ITP header and image name + + +# ----- Save the polymer dendrimer to an itp file ----- + +# Optionally, use Visualize to generate an image of the structure with RDKit +# for an easy visual structure check +four_polymer.save_to_file('polymers/star_polymer.json') # optional, text dump in a dictionary format +four_polymer.topology.to_ITP('polymers/star_polymer.itp') # write the itp to be used for simulation +Visualize.polymer(four_polymer,infer_bond_order=False).draw2D('polymers/star_polymer.png',(400,300)) # optional, visualize the structure in 2D \ No newline at end of file diff --git a/star_polymer_validation/build_pdb.py b/star_polymer_validation/build_pdb.py new file mode 100644 index 0000000..6c2d77f --- /dev/null +++ b/star_polymer_validation/build_pdb.py @@ -0,0 +1,286 @@ + +from polyconf.Monomer import Monomer +from polyconf.Polymer import Polymer +from polyconf.PDB import PDB + +star = Polymer(Monomer('monomers/extended_neopentane.pdb')) + +# join first layer of ethanols +first = star.maxresid() +star.extend( + Monomer('monomers/extended_ethanol.pdb'), + n=first, + nn=star.newresid(), + names=dict(P='O1', Q='O1', R='C1', S='C1'), + joins=[('C1', 'O1')], +) +star.extend( + Monomer('monomers/extended_ethanol.pdb'), + n=first, + nn=star.newresid(), + names=dict(P='O1', Q='O2', R='C1', S='C3'), + joins=[('C3', 'O1')], +) +star.extend( + Monomer('monomers/extended_ethanol.pdb'), + n=first, + nn=star.newresid(), + names=dict(P='O1', Q='O3', R='C1', S='C4'), + joins=[('C4', 'O1')], +) +star.extend( + Monomer('monomers/extended_ethanol.pdb'), + n=first, + nn=star.newresid(), + names=dict(P='O1', Q='O4', R='C1', S='C5'), + joins=[('C5', 'O1')], +) +star.renamer(first, 'O1 O2 O3 O4 H12 H1 H6 H9') +for i in range(2, 6): + star.renamer(i, 'C1') + +# add second layer of ethanol +star.extend( + Monomer('monomers/extended_ethanol.pdb'), + n=first+1, + nn=star.newresid(), + names=dict(P='O1', Q='O2', R='C1', S='C3'), + joins=[('C3', 'O1')], +) +star.extend( + Monomer('monomers/extended_ethanol.pdb'), + n=first+2, + nn=star.newresid(), + names=dict(P='O1', Q='O2', R='C1', S='C3'), + joins=[('C3', 'O1')], +) +star.extend( + Monomer('monomers/extended_ethanol.pdb'), + n=first+3, + nn=star.newresid(), + names=dict(P='O1', Q='O2', R='C1', S='C3'), + joins=[('C3', 'O1')], +) +star.extend( + Monomer('monomers/extended_ethanol.pdb'), + n=first+4, + nn=star.newresid(), + names=dict(P='O1', Q='O2', R='C1', S='C3'), + joins=[('C3', 'O1')], +) +for i in range(2, 6): + star.renamer(i, 'O2 H8') +for i in range(6, 10): + star.renamer(i, 'C1') + +# add third layer of ethanol +star.extend( + Monomer('monomers/extended_ethanol.pdb'), + n=first+5, + nn=star.newresid(), + names=dict(P='O1', Q='O2', R='C1', S='C3'), + joins=[('C3', 'O1')], +) +star.extend( + Monomer('monomers/extended_ethanol.pdb'), + n=first+6, + nn=star.newresid(), + names=dict(P='O1', Q='O2', R='C1', S='C3'), + joins=[('C3', 'O1')], +) +star.extend( + Monomer('monomers/extended_ethanol.pdb'), + n=first+7, + nn=star.newresid(), + names=dict(P='O1', Q='O2', R='C1', S='C3'), + joins=[('C3', 'O1')], +) +star.extend( + Monomer('monomers/extended_ethanol.pdb'), + n=first+8, + nn=star.newresid(), + names=dict(P='O1', Q='O2', R='C1', S='C3'), + joins=[('C3', 'O1')], +) +for i in range(6, 10): + star.renamer(i, 'O2 H8') +for i in range(10, 14): + star.renamer(i, 'C1') + +# add caps +star.extend( + Monomer('monomers/extended_methane.pdb'), + n=first+9, + nn=star.newresid(), + names=dict(P='C1', Q='O2', R='O1', S='C3'), + joins=[('C3', 'C1')], +) +star.extend( + Monomer('monomers/extended_methane.pdb'), + n=first+10, + nn=star.newresid(), + names=dict(P='C1', Q='O2', R='O1', S='C3'), + joins=[('C3', 'C1')], +) +star.extend( + Monomer('monomers/extended_methane.pdb'), + n=first+11, + nn=star.newresid(), + names=dict(P='C1', Q='O2', R='O1', S='C3'), + joins=[('C3', 'C1')], +) +star.extend( + Monomer('monomers/extended_methane.pdb'), + n=first+12, + nn=star.newresid(), + names=dict(P='C1', Q='O2', R='O1', S='C3'), + joins=[('C3', 'C1')], +) +for i in range(10, 14): + star.renamer(i, 'O2 H8') +for i in range(14, 18): + star.renamer(i, 'O1 H4') + +Saver = PDB(star) +Saver.cleanup() +Saver.save(dummies='X*',fname=f'polymers/star_polymer') + +# dihedrals = star.gen_pairlist(J='N1',K='C1',first_resid=1,last_resid=127,mult=3,same_res=False) + + + +# # join first layer of ethanols +# first = star.maxresid() +# star.extend( +# Monomer('monomers/extended_ethanol.pdb'), +# n=first, +# nn=2, +# names=dict(P='O1', Q='O1', R='C1', S='C1'), +# joins=[('C1', 'O1')], +# ) +# star.extend( +# Monomer('monomers/extended_ethanol.pdb'), +# n=first, +# nn=6, +# names=dict(P='O1', Q='O2', R='C1', S='C3'), +# joins=[('C3', 'O1')], +# ) +# star.extend( +# Monomer('monomers/extended_ethanol.pdb'), +# n=first, +# nn=10, +# names=dict(P='O1', Q='O3', R='C1', S='C4'), +# joins=[('C4', 'O1')], +# ) +# star.extend( +# Monomer('monomers/extended_ethanol.pdb'), +# n=first, +# nn=14, +# names=dict(P='O1', Q='O4', R='C1', S='C5'), +# joins=[('C5', 'O1')], +# ) +# star.renamer(first, 'O1 O2 O3 O4 H12 H1 H6 H9') +# for i in range(2, 6): +# star.renamer(i, 'C1') + +# # add second layer of ethanol +# star.extend( +# Monomer('monomers/extended_ethanol.pdb'), +# n=2, +# nn=3, +# names=dict(P='O1', Q='O2', R='C1', S='C3'), +# joins=[('C3', 'O1')], +# ) +# star.extend( +# Monomer('monomers/extended_ethanol.pdb'), +# n=6, +# nn=7, +# names=dict(P='O1', Q='O2', R='C1', S='C3'), +# joins=[('C3', 'O1')], +# ) +# star.extend( +# Monomer('monomers/extended_ethanol.pdb'), +# n=10, +# nn=11, +# names=dict(P='O1', Q='O2', R='C1', S='C3'), +# joins=[('C3', 'O1')], +# ) +# star.extend( +# Monomer('monomers/extended_ethanol.pdb'), +# n=14, +# nn=15, +# names=dict(P='O1', Q='O2', R='C1', S='C3'), +# joins=[('C3', 'O1')], +# ) +# for i in range(2, 6): +# star.renamer(i, 'O2 H8') +# for i in range(6, 10): +# star.renamer(i, 'C1') + +# # add third layer of ethanol +# star.extend( +# Monomer('monomers/extended_ethanol.pdb'), +# n=3, +# nn=4, +# names=dict(P='O1', Q='O2', R='C1', S='C3'), +# joins=[('C3', 'O1')], +# ) +# star.extend( +# Monomer('monomers/extended_ethanol.pdb'), +# n=7, +# nn=8, +# names=dict(P='O1', Q='O2', R='C1', S='C3'), +# joins=[('C3', 'O1')], +# ) +# star.extend( +# Monomer('monomers/extended_ethanol.pdb'), +# n=11, +# nn=12, +# names=dict(P='O1', Q='O2', R='C1', S='C3'), +# joins=[('C3', 'O1')], +# ) +# star.extend( +# Monomer('monomers/extended_ethanol.pdb'), +# n=15, +# nn=16, +# names=dict(P='O1', Q='O2', R='C1', S='C3'), +# joins=[('C3', 'O1')], +# ) +# for i in range(6, 10): +# star.renamer(i, 'O2 H8') +# for i in range(10, 14): +# star.renamer(i, 'C1') + +# # add caps +# star.extend( +# Monomer('monomers/extended_methane.pdb'), +# n=4, +# nn=5, +# names=dict(P='C1', Q='O2', R='O1', S='C3'), +# joins=[('C3', 'C1')], +# ) +# star.extend( +# Monomer('monomers/extended_methane.pdb'), +# n=8, +# nn=9, +# names=dict(P='C1', Q='O2', R='O1', S='C3'), +# joins=[('C3', 'C1')], +# ) +# star.extend( +# Monomer('monomers/extended_methane.pdb'), +# n=12, +# nn=13, +# names=dict(P='C1', Q='O2', R='O1', S='C3'), +# joins=[('C3', 'C1')], +# ) +# star.extend( +# Monomer('monomers/extended_methane.pdb'), +# n=16, +# nn=17, +# names=dict(P='C1', Q='O2', R='O1', S='C3'), +# joins=[('C3', 'C1')], +# ) +# for i in range(10, 14): +# star.renamer(i, 'O2 H8') +# for i in range(14, 18): +# star.renamer(i, 'O1 H4') diff --git a/star_polymer_validation/monomers/extended_ethanol.itp b/star_polymer_validation/monomers/extended_ethanol.itp new file mode 100644 index 0000000..bcf1e30 --- /dev/null +++ b/star_polymer_validation/monomers/extended_ethanol.itp @@ -0,0 +1,101 @@ +;----------------------------TITLE ----------------------------------------------------------------------------------------- +; methoxyethanol +; +; This file was generated at 13:30 on 2025-02-19 by +; +; Automatic Topology Builder +; +; REVISION 2025-01-17 09:57:26 +;--------------------------------------------------------------------------------------------------------------------------- +; Authors : Martin Stroet, Bertrand Caron, Alpeshkumar K. Malde, Thomas Lee, Alan E. Mark +; +; Institute : Molecular Dynamics group, +; School of Chemistry and Molecular Biosciences (SCMB), +; The University of Queensland, QLD 4072, Australia +; URL : https://atb.uq.edu.au +; Citations : 1. Malde AK, Zuo L, Breeze M, Stroet M, Poger D, Nair PC, Oostenbrink C, Mark AE. +; An Automated force field Topology Builder (ATB) and repository: version 1.0. +; Journal of Chemical Theory and Computation, 2011, 7, 4026-4037. +; 2. Stroet M, Caron B, Visscher K, Geerke D, Malde AK, Mark AE. +; Automated Topology Builder version 3.0: Prediction of solvation free enthalpies in water and hexane. +; DOI:10.1021/acs.jctc.8b00768 +; +; Disclaimer : +; While every effort has been made to ensure the accuracy and validity of parameters provided below +; the assignment of parameters is being based on an automated procedure combining data provided by a +; given user as well as calculations performed using third party software. They are provided as a guide. +; The authors of the ATB cannot guarantee that the parameters are complete or that the parameters provided +; are appropriate for use in any specific application. Users are advised to treat these parameters with discretion +; and to perform additional validation tests for their specific application if required. Neither the authors +; of the ATB or The University of Queensland except any responsibly for how the parameters may be used. +; +; Release notes and warnings: +; (1) The topology is based on a set of atomic coordinates and other data provided by the user after +; after quantum mechanical optimization of the structure using different levels of theory depending on +; the nature of the molecule. +; (2) In some cases the automatic bond, bond angle and dihedral type assignment is ambiguous. +; In these cases alternative type codes are provided at the end of the line. +; (3) While bonded parameters are taken where possible from the nominated force field non-standard bond, angle and dihedral +; type code may be incorporated in cases where an exact match could not be found. These are marked as "non-standard" +; or "uncertain" in comments. +; (4) In some cases it is not possible to assign an appropriate parameter automatically. "%%" is used as a place holder +; for those fields that could not be determined automatically. The parameters in these fields must be assigned manually +; before the file can be used. +;--------------------------------------------------------------------------------------------------------------------------- +; Input Structure : 4Y3B +; Output : UNITED ATOM topology +; Use in conjunction with the corresponding united atom PDB file. +;--------------------------------------------------------------------------------------------------------------------------- +; Citing this topology file +; ATB molid: 27162 +; ATB Topology Hash: 98e1e +;--------------------------------------------------------------------------------------------------------------------------- +; Final Topology Generation was performed using: +; A B3LYP/6-31G* optimized geometry. +; Bonded and van der Waals parameters were taken from the GROMOS 54A7 parameter set. +; Initial charges were estimated using the ESP method of Merz-Kollman. +; Final charges and charge groups were generated by method described in the ATB paper. +; If required, additional bonded parameters were generated from a Hessian matrix calculated at the B3LYP/6-31G* level of theory. +;--------------------------------------------------------------------------------------------------------------------------- +; +; +[ moleculetype ] +; Name nrexcl +4Y3B 3 +[ atoms ] +; nr type resnr resid atom cgnr charge mass + 1 H 1 4Y3B H8 1 0.448 1.0080 + 2 OAlc 1 4Y3B O2 2 -0.700 15.9994 + 3 CH2 1 4Y3B C3 3 0.209 14.0270 + 4 CH2 1 4Y3B C2 4 0.299 14.0270 + 5 OE 1 4Y3B O1 5 -0.491 15.9994 + 6 CH3 1 4Y3B C1 6 0.235 15.0350 +; total charge of the molecule: 0.000 +[ bonds ] +; ai aj funct c0 c1 + 1 2 2 0.0972 1.9581e+07 + 2 3 2 0.1430 8.1800e+06 + 3 4 2 0.1530 7.1500e+06 + 4 5 2 0.1430 8.1800e+06 + 5 6 2 0.1430 8.1800e+06 +[ pairs ] +; ai aj funct ; all 1-4 pairs but the ones excluded in GROMOS itp + 1 4 1 + 2 5 1 + 3 6 1 +[ angles ] +; ai aj ak funct angle fc + 1 2 3 2 109.50 450.00 + 2 3 4 2 109.50 520.00 + 3 4 5 2 111.00 530.00 + 4 5 6 2 109.50 450.00 +[ dihedrals ] +; GROMOS improper dihedrals +; ai aj ak al funct angle fc +[ dihedrals ] +; ai aj ak al funct ph0 cp mult + 1 2 3 4 1 0.00 1.26 3 + 2 3 4 5 1 0.00 5.92 3 + 3 4 5 6 1 0.00 1.26 3 +[ exclusions ] +; ai aj funct ; GROMOS 1-4 exclusions \ No newline at end of file diff --git a/star_polymer_validation/monomers/extended_ethanol.pdb b/star_polymer_validation/monomers/extended_ethanol.pdb new file mode 100644 index 0000000..d32ed2b --- /dev/null +++ b/star_polymer_validation/monomers/extended_ethanol.pdb @@ -0,0 +1,17 @@ +HEADER UNCLASSIFIED 19-Feb-25 +TITLE UNITED ATOM STRUCTURE FOR MOLECULE UNL +AUTHOR AUTOMATED TOPOLOGY BUILDER (ATB) REVISION 2025-01-17 09:57:26 +AUTHOR 2 https://atb.uq.edu.au +HETATM 1 H8 4Y3B 0 -2.903 -0.697 0.160 1.00 0.00 H +HETATM 2 O2 4Y3B 0 -2.261 -0.071 -0.211 1.00 0.00 O +HETATM 3 C3 4Y3B 0 -0.992 -0.354 0.376 1.00 0.00 C +HETATM 4 C2 4Y3B 0 0.014 0.615 -0.245 1.00 0.00 C +HETATM 5 O1 4Y3B 0 1.311 0.486 0.320 1.00 0.00 O +HETATM 6 C1 4Y3B 0 2.076 -0.583 -0.222 1.00 0.00 C +CONECT 1 2 +CONECT 2 1 3 +CONECT 3 2 4 +CONECT 4 3 5 +CONECT 5 4 6 +CONECT 6 5 +END diff --git a/star_polymer_validation/monomers/extended_methane.itp b/star_polymer_validation/monomers/extended_methane.itp new file mode 100644 index 0000000..f05d417 --- /dev/null +++ b/star_polymer_validation/monomers/extended_methane.itp @@ -0,0 +1,86 @@ +;----------------------------TITLE ----------------------------------------------------------------------------------------- +; Methanol +; +; This file was generated at 13:31 on 2025-02-19 by +; +; Automatic Topology Builder +; +; REVISION 2025-01-17 09:57:26 +;--------------------------------------------------------------------------------------------------------------------------- +; Authors : Martin Stroet, Bertrand Caron, Alpeshkumar K. Malde, Thomas Lee, Alan E. Mark +; +; Institute : Molecular Dynamics group, +; School of Chemistry and Molecular Biosciences (SCMB), +; The University of Queensland, QLD 4072, Australia +; URL : https://atb.uq.edu.au +; Citations : 1. Malde AK, Zuo L, Breeze M, Stroet M, Poger D, Nair PC, Oostenbrink C, Mark AE. +; An Automated force field Topology Builder (ATB) and repository: version 1.0. +; Journal of Chemical Theory and Computation, 2011, 7, 4026-4037. +; 2. Stroet M, Caron B, Visscher K, Geerke D, Malde AK, Mark AE. +; Automated Topology Builder version 3.0: Prediction of solvation free enthalpies in water and hexane. +; DOI:10.1021/acs.jctc.8b00768 +; +; Disclaimer : +; While every effort has been made to ensure the accuracy and validity of parameters provided below +; the assignment of parameters is being based on an automated procedure combining data provided by a +; given user as well as calculations performed using third party software. They are provided as a guide. +; The authors of the ATB cannot guarantee that the parameters are complete or that the parameters provided +; are appropriate for use in any specific application. Users are advised to treat these parameters with discretion +; and to perform additional validation tests for their specific application if required. Neither the authors +; of the ATB or The University of Queensland except any responsibly for how the parameters may be used. +; +; Release notes and warnings: +; (1) The topology is based on a set of atomic coordinates and other data provided by the user after +; after quantum mechanical optimization of the structure using different levels of theory depending on +; the nature of the molecule. +; (2) In some cases the automatic bond, bond angle and dihedral type assignment is ambiguous. +; In these cases alternative type codes are provided at the end of the line. +; (3) While bonded parameters are taken where possible from the nominated force field non-standard bond, angle and dihedral +; type code may be incorporated in cases where an exact match could not be found. These are marked as "non-standard" +; or "uncertain" in comments. +; (4) In some cases it is not possible to assign an appropriate parameter automatically. "%%" is used as a place holder +; for those fields that could not be determined automatically. The parameters in these fields must be assigned manually +; before the file can be used. +;--------------------------------------------------------------------------------------------------------------------------- +; Input Structure : 45ZJ +; Output : UNITED ATOM topology +; Use in conjunction with the corresponding united atom PDB file. +;--------------------------------------------------------------------------------------------------------------------------- +; Citing this topology file +; ATB molid: 331724 +; ATB Topology Hash: d7896 +;--------------------------------------------------------------------------------------------------------------------------- +; Final Topology Generation was performed using: +; A B3LYP/6-31G* optimized geometry. +; Bonded and van der Waals parameters were taken from the GROMOS 54A7 parameter set. +; Initial charges were estimated using the ESP method of Merz-Kollman. +; Final charges and charge groups were generated by method described in the ATB paper. +; If required, additional bonded parameters were generated from a Hessian matrix calculated at the B3LYP/6-31G* level of theory. +;--------------------------------------------------------------------------------------------------------------------------- +; +; +[ moleculetype ] +; Name nrexcl +45ZJ 3 +[ atoms ] +; nr type resnr resid atom cgnr charge mass + 1 H 1 45ZJ H4 1 0.398 1.0080 + 2 OAlc 1 45ZJ O1 2 -0.641 15.9994 + 3 CH3 1 45ZJ C1 3 0.243 15.0350 +; total charge of the molecule: 0.000 +[ bonds ] +; ai aj funct c0 c1 + 1 2 2 0.0972 1.9581e+07 + 2 3 2 0.1430 8.1800e+06 +[ pairs ] +; ai aj funct ; all 1-4 pairs but the ones excluded in GROMOS itp +[ angles ] +; ai aj ak funct angle fc + 1 2 3 2 109.50 450.00 +[ dihedrals ] +; GROMOS improper dihedrals +; ai aj ak al funct angle fc +[ dihedrals ] +; ai aj ak al funct ph0 cp mult +[ exclusions ] +; ai aj funct ; GROMOS 1-4 exclusions diff --git a/star_polymer_validation/monomers/extended_methane.pdb b/star_polymer_validation/monomers/extended_methane.pdb new file mode 100644 index 0000000..a933b27 --- /dev/null +++ b/star_polymer_validation/monomers/extended_methane.pdb @@ -0,0 +1,11 @@ +HEADER UNCLASSIFIED 19-Feb-25 +TITLE UNITED ATOM STRUCTURE FOR MOLECULE UNK +AUTHOR AUTOMATED TOPOLOGY BUILDER (ATB) REVISION 2025-01-17 09:57:26 +AUTHOR 2 https://atb.uq.edu.au +HETATM 1 H4 45ZJ 0 1.041 0.847 0.009 1.00 0.00 H +HETATM 2 O1 45ZJ 0 0.705 -0.063 -0.007 1.00 0.00 O +HETATM 3 C1 45ZJ 0 -0.719 0.011 -0.001 1.00 0.00 C +CONECT 1 2 +CONECT 2 1 3 +CONECT 3 2 +END diff --git a/star_polymer_validation/monomers/extended_neopentane.itp b/star_polymer_validation/monomers/extended_neopentane.itp new file mode 100644 index 0000000..30e31a0 --- /dev/null +++ b/star_polymer_validation/monomers/extended_neopentane.itp @@ -0,0 +1,143 @@ +;----------------------------TITLE ----------------------------------------------------------------------------------------- +; Pentaerythritol +; +; This file was generated at 00:34 on 2025-02-06 by +; +; Automatic Topology Builder +; +; REVISION 2025-01-17 09:57:26 +;--------------------------------------------------------------------------------------------------------------------------- +; Authors : Martin Stroet, Bertrand Caron, Alpeshkumar K. Malde, Thomas Lee, Alan E. Mark +; +; Institute : Molecular Dynamics group, +; School of Chemistry and Molecular Biosciences (SCMB), +; The University of Queensland, QLD 4072, Australia +; URL : https://atb.uq.edu.au +; Citations : 1. Malde AK, Zuo L, Breeze M, Stroet M, Poger D, Nair PC, Oostenbrink C, Mark AE. +; An Automated force field Topology Builder (ATB) and repository: version 1.0. +; Journal of Chemical Theory and Computation, 2011, 7, 4026-4037. +; 2. Stroet M, Caron B, Visscher K, Geerke D, Malde AK, Mark AE. +; Automated Topology Builder version 3.0: Prediction of solvation free enthalpies in water and hexane. +; DOI:10.1021/acs.jctc.8b00768 +; +; Disclaimer : +; While every effort has been made to ensure the accuracy and validity of parameters provided below +; the assignment of parameters is being based on an automated procedure combining data provided by a +; given user as well as calculations performed using third party software. They are provided as a guide. +; The authors of the ATB cannot guarantee that the parameters are complete or that the parameters provided +; are appropriate for use in any specific application. Users are advised to treat these parameters with discretion +; and to perform additional validation tests for their specific application if required. Neither the authors +; of the ATB or The University of Queensland except any responsibly for how the parameters may be used. +; +; Release notes and warnings: +; (1) The topology is based on a set of atomic coordinates and other data provided by the user after +; after quantum mechanical optimization of the structure using different levels of theory depending on +; the nature of the molecule. +; (2) In some cases the automatic bond, bond angle and dihedral type assignment is ambiguous. +; In these cases alternative type codes are provided at the end of the line. +; (3) While bonded parameters are taken where possible from the nominated force field non-standard bond, angle and dihedral +; type code may be incorporated in cases where an exact match could not be found. These are marked as "non-standard" +; or "uncertain" in comments. +; (4) In some cases it is not possible to assign an appropriate parameter automatically. "%%" is used as a place holder +; for those fields that could not be determined automatically. The parameters in these fields must be assigned manually +; before the file can be used. +;--------------------------------------------------------------------------------------------------------------------------- +; Input Structure : 8WDY +; Output : UNITED ATOM topology +; Use in conjunction with the corresponding united atom PDB file. +;--------------------------------------------------------------------------------------------------------------------------- +; Citing this topology file +; ATB molid: 39051 +; ATB Topology Hash: 07f0b +;--------------------------------------------------------------------------------------------------------------------------- +; Final Topology Generation was performed using: +; A B3LYP/6-31G* optimized geometry. +; Bonded and van der Waals parameters were taken from the GROMOS 54A7 parameter set. +; Initial charges were estimated using the ESP method of Merz-Kollman. +; Final charges and charge groups were generated by method described in the ATB paper. +; If required, additional bonded parameters were generated from a Hessian matrix calculated at the B3LYP/6-31G* level of theory. +;--------------------------------------------------------------------------------------------------------------------------- +; +; +[ moleculetype ] +; Name nrexcl +8WDY 3 +[ atoms ] +; nr type resnr resid atom cgnr charge mass + 1 HS14 1 8WDY H12 1 0.394 1.0080 + 2 OAlc 1 8WDY O4 2 -0.654 15.9994 + 3 CH2 1 8WDY C5 3 0.241 14.0270 + 4 C 1 8WDY C2 4 0.076 12.0110 + 5 CH2 1 8WDY C1 5 0.241 14.0270 + 6 OAlc 1 8WDY O1 6 -0.654 15.9994 + 7 HS14 1 8WDY H1 7 0.394 1.0080 + 8 CH2 1 8WDY C3 8 0.241 14.0270 + 9 OAlc 1 8WDY O2 9 -0.654 15.9994 + 10 HS14 1 8WDY H6 10 0.394 1.0080 + 11 CH2 1 8WDY C4 11 0.241 14.0270 + 12 OAlc 1 8WDY O3 12 -0.654 15.9994 + 13 HS14 1 8WDY H9 13 0.394 1.0080 +; total charge of the molecule: 0.000 +[ bonds ] +; ai aj funct c0 c1 + 1 2 2 0.0972 1.9581e+07 + 2 3 2 0.1430 8.1800e+06 + 3 4 2 0.1540 4.0057e+06 + 4 5 2 0.1540 4.0057e+06 + 4 8 2 0.1540 4.0057e+06 + 4 11 2 0.1540 4.0057e+06 + 5 6 2 0.1430 8.1800e+06 + 6 7 2 0.0972 1.9581e+07 + 8 9 2 0.1430 8.1800e+06 + 9 10 2 0.0972 1.9581e+07 + 11 12 2 0.1430 8.1800e+06 + 12 13 2 0.0972 1.9581e+07 +[ pairs ] +; ai aj funct ; all 1-4 pairs but the ones excluded in GROMOS itp + 1 4 1 + 2 5 1 + 2 8 1 + 2 11 1 + 3 6 1 + 3 9 1 + 3 12 1 + 4 7 1 + 4 10 1 + 4 13 1 + 5 9 1 + 5 12 1 + 6 8 1 + 6 11 1 + 8 12 1 + 9 11 1 +[ angles ] +; ai aj ak funct angle fc + 1 2 3 2 109.50 450.00 + 2 3 4 2 115.00 610.00 + 3 4 5 2 109.50 520.00 + 3 4 8 2 109.50 520.00 + 3 4 11 2 109.50 520.00 + 5 4 8 2 109.50 520.00 + 5 4 11 2 109.50 520.00 + 8 4 11 2 109.50 520.00 + 4 5 6 2 115.00 610.00 + 5 6 7 2 109.50 450.00 + 4 8 9 2 115.00 610.00 + 8 9 10 2 109.50 450.00 + 4 11 12 2 115.00 610.00 + 11 12 13 2 109.50 450.00 +[ dihedrals ] +; GROMOS improper dihedrals +; ai aj ak al funct angle fc +[ dihedrals ] +; ai aj ak al funct ph0 cp mult + 1 2 3 4 1 0.00 1.26 3 + 2 3 4 5 1 0.00 5.92 3 + 4 5 6 7 1 0.00 1.26 3 + 4 8 9 10 1 0.00 1.26 3 + 4 11 12 13 1 0.00 1.26 3 + 5 4 8 9 1 0.00 5.92 3 + 5 4 11 12 1 0.00 5.92 3 + 8 4 5 6 1 0.00 5.92 3 +[ exclusions ] +; ai aj funct ; GROMOS 1-4 exclusions \ No newline at end of file diff --git a/star_polymer_validation/monomers/extended_neopentane.pdb b/star_polymer_validation/monomers/extended_neopentane.pdb new file mode 100644 index 0000000..05433cf --- /dev/null +++ b/star_polymer_validation/monomers/extended_neopentane.pdb @@ -0,0 +1,31 @@ +HEADER UNCLASSIFIED 06-Feb-25 +TITLE UNITED ATOM STRUCTURE FOR MOLECULE UNL +AUTHOR AUTOMATED TOPOLOGY BUILDER (ATB) REVISION 2025-01-17 09:57:26 +AUTHOR 2 https://atb.uq.edu.au +HETATM 1 H12 8WDY 0 2.912 0.653 -0.831 1.00 0.00 H +HETATM 2 O4 8WDY 0 2.798 0.275 0.055 1.00 0.00 O +HETATM 3 C5 8WDY 0 1.827 -0.768 -0.022 1.00 0.00 C +HETATM 4 C2 8WDY 0 0.362 -0.271 -0.012 1.00 0.00 C +HETATM 5 C1 8WDY 0 0.107 0.604 -1.261 1.00 0.00 C +HETATM 6 O1 8WDY 0 -1.258 1.038 -1.383 1.00 0.00 O +HETATM 7 H1 8WDY 0 -1.455 1.479 -0.529 1.00 0.00 H +HETATM 8 C3 8WDY 0 0.124 0.541 1.281 1.00 0.00 C +HETATM 9 O2 8WDY 0 -1.194 1.109 1.365 1.00 0.00 O +HETATM 10 H6 8WDY 0 -1.803 0.347 1.271 1.00 0.00 H +HETATM 11 C4 8WDY 0 -0.547 -1.521 -0.037 1.00 0.00 C +HETATM 12 O3 8WDY 0 -1.947 -1.211 0.057 1.00 0.00 O +HETATM 13 H9 8WDY 0 -2.117 -0.590 -0.682 1.00 0.00 H +CONECT 1 2 +CONECT 2 1 3 +CONECT 3 2 4 +CONECT 4 3 5 8 11 +CONECT 5 4 6 +CONECT 6 5 7 +CONECT 7 6 +CONECT 8 4 9 +CONECT 9 8 10 +CONECT 10 9 +CONECT 11 4 12 +CONECT 12 11 13 +CONECT 13 12 +END diff --git a/star_polymer_validation/polymers/star_polymer.itp b/star_polymer_validation/polymers/star_polymer.itp new file mode 100644 index 0000000..714e798 --- /dev/null +++ b/star_polymer_validation/polymers/star_polymer.itp @@ -0,0 +1,241 @@ +;----------------------------TITLE ----------------------------------------------------------------------------------------- +; four arm star polymer +; +;----------------------------TITLE ----------------------------------------------------------------------------------------- +; Pentaerythritol +; +; This file was generated at 00:34 on 2025-02-06 by +; +; Automatic Topology Builder +; +; REVISION 2025-01-17 09:57:26 +;--------------------------------------------------------------------------------------------------------------------------- +; Authors : Martin Stroet, Bertrand Caron, Alpeshkumar K. Malde, Thomas Lee, Alan E. Mark +; +; Institute : Molecular Dynamics group, +; School of Chemistry and Molecular Biosciences (SCMB), +; The University of Queensland, QLD 4072, Australia +; URL : https://atb.uq.edu.au +; Citations : 1. Malde AK, Zuo L, Breeze M, Stroet M, Poger D, Nair PC, Oostenbrink C, Mark AE. +; An Automated force field Topology Builder (ATB) and repository: version 1.0. +; Journal of Chemical Theory and Computation, 2011, 7, 4026-4037. +; 2. Stroet M, Caron B, Visscher K, Geerke D, Malde AK, Mark AE. +; Automated Topology Builder version 3.0: Prediction of solvation free enthalpies in water and hexane. +; DOI:10.1021/acs.jctc.8b00768 +; +; Disclaimer : +; While every effort has been made to ensure the accuracy and validity of parameters provided below +; the assignment of parameters is being based on an automated procedure combining data provided by a +; given user as well as calculations performed using third party software. They are provided as a guide. +; The authors of the ATB cannot guarantee that the parameters are complete or that the parameters provided +; are appropriate for use in any specific application. Users are advised to treat these parameters with discretion +; and to perform additional validation tests for their specific application if required. Neither the authors +; of the ATB or The University of Queensland except any responsibly for how the parameters may be used. +; +; Release notes and warnings: +; (1) The topology is based on a set of atomic coordinates and other data provided by the user after +; after quantum mechanical optimization of the structure using different levels of theory depending on +; the nature of the molecule. +; (2) In some cases the automatic bond, bond angle and dihedral type assignment is ambiguous. +; In these cases alternative type codes are provided at the end of the line. +; (3) While bonded parameters are taken where possible from the nominated force field non-standard bond, angle and dihedral +; type code may be incorporated in cases where an exact match could not be found. These are marked as "non-standard" +; or "uncertain" in comments. +; (4) In some cases it is not possible to assign an appropriate parameter automatically. "%%" is used as a place holder +; for those fields that could not be determined automatically. The parameters in these fields must be assigned manually +; before the file can be used. +;--------------------------------------------------------------------------------------------------------------------------- +; Input Structure : 8WDY +; Output : UNITED ATOM topology +; Use in conjunction with the corresponding united atom PDB file. +;--------------------------------------------------------------------------------------------------------------------------- +; Citing this topology file +; ATB molid: 39051 +; ATB Topology Hash: 07f0b +;--------------------------------------------------------------------------------------------------------------------------- +; Final Topology Generation was performed using: +; A B3LYP/6-31G* optimized geometry. +; Bonded and van der Waals parameters were taken from the GROMOS 54A7 parameter set. +; Initial charges were estimated using the ESP method of Merz-Kollman. +; Final charges and charge groups were generated by method described in the ATB paper. +; If required, additional bonded parameters were generated from a Hessian matrix calculated at the B3LYP/6-31G* level of theory. +;--------------------------------------------------------------------------------------------------------------------------- +; +; + +[ moleculetype ] +8WDY 3 +[ atoms ] + 1 CH2 1 8WDY C5 1 0.239437 14.0270 + 2 C 1 8WDY C2 2 0.074437 12.0110 + 3 CH2 1 8WDY C1 3 0.239437 14.0270 + 4 CH2 1 8WDY C3 4 0.239437 14.0270 + 5 CH2 1 8WDY C4 5 0.239437 14.0270 + 6 CH2 2 4Y3B C3 6 0.204625 14.0270 + 7 CH2 2 4Y3B C2 7 0.294625 14.0270 + 8 OE 2 4Y3B O1 8 -0.495375 15.9994 + 9 CH2 3 4Y3B C3 9 0.203375 14.0270 + 10 CH2 3 4Y3B C2 10 0.293375 14.0270 + 11 OE 3 4Y3B O1 11 -0.496625 15.9994 + 12 CH2 4 4Y3B C3 12 0.203375 14.0270 + 13 CH2 4 4Y3B C2 13 0.293375 14.0270 + 14 OE 4 4Y3B O1 14 -0.496625 15.9994 + 15 CH2 5 4Y3B C3 15 0.203612 14.0270 + 16 CH2 5 4Y3B C2 16 0.293612 14.0270 + 17 OE 5 4Y3B O1 17 -0.496387 15.9994 + 18 CH2 6 4Y3B C3 18 0.203600 14.0270 + 19 CH2 6 4Y3B C2 19 0.293600 14.0270 + 20 OE 6 4Y3B O1 20 -0.496400 15.9994 + 21 CH2 7 4Y3B C3 21 0.203350 14.0270 + 22 CH2 7 4Y3B C2 22 0.293350 14.0270 + 23 OE 7 4Y3B O1 23 -0.496650 15.9994 + 24 CH2 8 4Y3B C3 24 0.203398 14.0270 + 25 CH2 8 4Y3B C2 25 0.293397 14.0270 + 26 OE 8 4Y3B O1 26 -0.496603 15.9994 + 27 CH2 9 4Y3B C3 27 0.203442 14.0270 + 28 CH2 9 4Y3B C2 28 0.293442 14.0270 + 29 OE 9 4Y3B O1 29 -0.496557 15.9994 + 30 CH2 10 4Y3B C3 30 0.203390 14.0270 + 31 CH2 10 4Y3B C2 31 0.293390 14.0270 + 32 OE 10 4Y3B O1 32 -0.496610 15.9994 + 33 CH2 11 4Y3B C3 33 0.203349 14.0270 + 34 CH2 11 4Y3B C2 34 0.293349 14.0270 + 35 OE 11 4Y3B O1 35 -0.496650 15.9994 + 36 CH2 12 4Y3B C3 36 0.203368 14.0270 + 37 CH2 12 4Y3B C2 37 0.293368 14.0270 + 38 OE 12 4Y3B O1 38 -0.496632 15.9994 + 39 CH2 13 4Y3B C3 39 0.121819 14.0270 + 40 CH2 13 4Y3B C2 40 0.211819 14.0270 + 41 OE 13 4Y3B O1 41 -0.578181 15.9994 + 42 CH3 14 45ZJ C1 42 -0.094521 15.0350 + 43 CH3 15 45ZJ C1 43 -0.263282 15.0350 + 44 CH3 16 45ZJ C1 44 -0.344813 15.0350 + 45 CH3 17 45ZJ C1 45 -0.091681 15.0350 + +[ bonds ] + 1 17 2 0.1430 8.1800e+06 + 1 2 2 0.1540 4.0057e+06 + 2 5 2 0.1540 4.0057e+06 + 2 3 2 0.1540 4.0057e+06 + 2 4 2 0.1540 4.0057e+06 + 3 8 2 0.1430 8.1800e+06 + 4 11 2 0.1430 8.1800e+06 + 5 14 2 0.1430 8.1800e+06 + 6 7 2 0.1530 7.1500e+06 + 6 20 2 0.1430 8.1800e+06 + 7 8 2 0.1430 8.1800e+06 + 9 10 2 0.1530 7.1500e+06 + 9 23 2 0.1430 8.1800e+06 + 10 11 2 0.1430 8.1800e+06 + 12 13 2 0.1530 7.1500e+06 + 12 26 2 0.1430 8.1800e+06 + 13 14 2 0.1430 8.1800e+06 + 15 16 2 0.1530 7.1500e+06 + 15 29 2 0.1430 8.1800e+06 + 16 17 2 0.1430 8.1800e+06 + 18 32 2 0.1430 8.1800e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1430 8.1800e+06 + 21 22 2 0.1530 7.1500e+06 + 21 35 2 0.1430 8.1800e+06 + 22 23 2 0.1430 8.1800e+06 + 24 38 2 0.1430 8.1800e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1430 8.1800e+06 + 27 28 2 0.1530 7.1500e+06 + 27 41 2 0.1430 8.1800e+06 + 28 29 2 0.1430 8.1800e+06 + 30 31 2 0.1530 7.1500e+06 + 30 42 2 0.1430 8.1800e+06 + 31 32 2 0.1430 8.1800e+06 + 33 34 2 0.1530 7.1500e+06 + 33 43 2 0.1430 8.1800e+06 + 34 35 2 0.1430 8.1800e+06 + 36 37 2 0.1530 7.1500e+06 + 36 44 2 0.1430 8.1800e+06 + 37 38 2 0.1430 8.1800e+06 + 39 45 2 0.1430 8.1800e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1430 8.1800e+06 + +[ pairs ] + +[ angles ] + 2 1 17 2 115.0000 6.1000e+02 + 1 17 16 2 109.5000 4.5000e+02 + 1 2 5 2 109.5000 5.2000e+02 + 1 2 4 2 109.5000 5.2000e+02 + 1 2 3 2 109.5000 5.2000e+02 + 4 2 5 2 109.5000 5.2000e+02 + 3 2 5 2 109.5000 5.2000e+02 + 2 5 14 2 115.0000 6.1000e+02 + 2 3 8 2 115.0000 6.1000e+02 + 3 2 4 2 109.5000 5.2000e+02 + 2 4 11 2 115.0000 6.1000e+02 + 3 8 7 2 109.5000 4.5000e+02 + 4 11 10 2 109.5000 4.5000e+02 + 5 14 13 2 109.5000 4.5000e+02 + 7 6 20 2 109.5000 5.2000e+02 + 6 7 8 2 111.0000 5.3000e+02 + 6 20 19 2 109.5000 4.5000e+02 + 9 10 11 2 111.0000 5.3000e+02 + 10 9 23 2 109.5000 5.2000e+02 + 9 23 22 2 109.5000 4.5000e+02 + 12 13 14 2 111.0000 5.3000e+02 + 13 12 26 2 109.5000 5.2000e+02 + 12 26 25 2 109.5000 4.5000e+02 + 15 16 17 2 111.0000 5.3000e+02 + 16 15 29 2 109.5000 5.2000e+02 + 15 29 28 2 109.5000 4.5000e+02 + 18 32 31 2 109.5000 4.5000e+02 + 19 18 32 2 109.5000 5.2000e+02 + 18 19 20 2 111.0000 5.3000e+02 + 21 22 23 2 111.0000 5.3000e+02 + 22 21 35 2 109.5000 5.2000e+02 + 21 35 34 2 109.5000 4.5000e+02 + 24 38 37 2 109.5000 4.5000e+02 + 25 24 38 2 109.5000 5.2000e+02 + 24 25 26 2 111.0000 5.3000e+02 + 28 27 41 2 109.5000 5.2000e+02 + 27 28 29 2 111.0000 5.3000e+02 + 27 41 40 2 109.5000 4.5000e+02 + 30 31 32 2 111.0000 5.3000e+02 + 31 30 42 2 109.5000 5.2000e+02 + 34 33 43 2 109.5000 5.2000e+02 + 33 34 35 2 111.0000 5.3000e+02 + 36 37 38 2 111.0000 5.3000e+02 + 37 36 44 2 109.5000 5.2000e+02 + 40 39 45 2 109.5000 5.2000e+02 + 39 40 41 2 111.0000 5.3000e+02 + +[ dihedrals ] + 17 1 2 3 1 0.0000 5.9200e+00 3 + 15 16 17 1 1 0.0000 1.2600e+00 3 + 3 2 5 14 1 0.0000 5.9200e+00 3 + 4 2 3 8 1 0.0000 5.9200e+00 3 + 3 2 4 11 1 0.0000 5.9200e+00 3 + 6 7 8 3 1 0.0000 1.2600e+00 3 + 9 10 11 4 1 0.0000 1.2600e+00 3 + 12 13 14 5 1 0.0000 1.2600e+00 3 + 20 6 7 8 1 0.0000 5.9200e+00 3 + 18 19 20 6 1 0.0000 1.2600e+00 3 + 23 9 10 11 1 0.0000 5.9200e+00 3 + 21 22 23 9 1 0.0000 1.2600e+00 3 + 26 12 13 14 1 0.0000 5.9200e+00 3 + 24 25 26 12 1 0.0000 1.2600e+00 3 + 29 15 16 17 1 0.0000 5.9200e+00 3 + 27 28 29 15 1 0.0000 1.2600e+00 3 + 30 31 32 18 1 0.0000 1.2600e+00 3 + 32 18 19 20 1 0.0000 5.9200e+00 3 + 35 21 22 23 1 0.0000 5.9200e+00 3 + 33 34 35 21 1 0.0000 1.2600e+00 3 + 36 37 38 24 1 0.0000 1.2600e+00 3 + 38 24 25 26 1 0.0000 5.9200e+00 3 + 41 27 28 29 1 0.0000 5.9200e+00 3 + 39 40 41 27 1 0.0000 1.2600e+00 3 + 42 30 31 32 1 0.0000 5.9200e+00 3 + 43 33 34 35 1 0.0000 5.9200e+00 3 + 44 36 37 38 1 0.0000 5.9200e+00 3 + 45 39 40 41 1 0.0000 5.9200e+00 3 + +[ exclusions ] diff --git a/star_polymer_validation/polymers/star_polymer.json b/star_polymer_validation/polymers/star_polymer.json new file mode 100644 index 0000000..80a39ee --- /dev/null +++ b/star_polymer_validation/polymers/star_polymer.json @@ -0,0 +1 @@ +{"topology": {"atoms": [{"atom_id": 1, "atom_type": "C", "residue_id": 1, "residue_name": "8WDY", "atom_name": "C2", "charge_group_num": 4, "partial_charge": 0.07443749999999999, "mass": 12.011, "x": 0.0, "y": 0.0, "z": 0.0, "formerly": null}, {"atom_id": 2, "atom_type": "CH2", "residue_id": 2, "residue_name": "4Y3B", "atom_name": "C2", "charge_group_num": 4, "partial_charge": 0.29462499999999997, "mass": 14.027, "x": 0.0, "y": 0.0, "z": 0.0, "formerly": null}, {"atom_id": 3, "atom_type": "OE", "residue_id": 2, "residue_name": "4Y3B", "atom_name": "O1", "charge_group_num": 5, "partial_charge": -0.495375, "mass": 15.9994, "x": 0.0, "y": 0.0, "z": 0.0, "formerly": null}, {"atom_id": 4, "atom_type": "CH2", "residue_id": 1, "residue_name": "8WDY", "atom_name": "C1", "charge_group_num": 5, "partial_charge": 0.2394375, "mass": 14.027, "x": 0.0, "y": 0.0, "z": 0.0, "formerly": null}, {"atom_id": 5, "atom_type": "CH2", "residue_id": 3, "residue_name": "4Y3B", "atom_name": "C2", "charge_group_num": 4, "partial_charge": 0.293375, "mass": 14.027, "x": 0.0, "y": 0.0, "z": 0.0, "formerly": null}, {"atom_id": 6, "atom_type": "OE", "residue_id": 3, "residue_name": "4Y3B", "atom_name": "O1", "charge_group_num": 5, "partial_charge": -0.496625, "mass": 15.9994, "x": 0.0, "y": 0.0, "z": 0.0, "formerly": null}, {"atom_id": 7, "atom_type": "CH2", "residue_id": 1, "residue_name": "8WDY", "atom_name": "C3", "charge_group_num": 8, "partial_charge": 0.2394375, "mass": 14.027, "x": 0.0, "y": 0.0, "z": 0.0, "formerly": null}, {"atom_id": 8, "atom_type": "CH2", "residue_id": 4, "residue_name": "4Y3B", "atom_name": "C2", "charge_group_num": 4, "partial_charge": 0.293375, "mass": 14.027, "x": 0.0, "y": 0.0, "z": 0.0, "formerly": null}, {"atom_id": 9, "atom_type": "OE", "residue_id": 4, "residue_name": "4Y3B", "atom_name": "O1", "charge_group_num": 5, "partial_charge": -0.496625, "mass": 15.9994, "x": 0.0, "y": 0.0, "z": 0.0, "formerly": null}, {"atom_id": 10, "atom_type": "CH2", "residue_id": 1, "residue_name": "8WDY", "atom_name": "C4", "charge_group_num": 11, "partial_charge": 0.2394375, "mass": 14.027, "x": 0.0, "y": 0.0, "z": 0.0, "formerly": null}, {"atom_id": 11, "atom_type": "CH2", "residue_id": 5, "residue_name": "4Y3B", "atom_name": "C2", "charge_group_num": 4, "partial_charge": 0.2936125, "mass": 14.027, "x": 0.0, "y": 0.0, "z": 0.0, "formerly": null}, {"atom_id": 12, "atom_type": "OE", "residue_id": 5, "residue_name": "4Y3B", "atom_name": "O1", "charge_group_num": 5, "partial_charge": -0.4963875, "mass": 15.9994, "x": 0.0, "y": 0.0, "z": 0.0, "formerly": null}, {"atom_id": 13, "atom_type": "CH2", "residue_id": 1, "residue_name": "8WDY", "atom_name": "C5", "charge_group_num": 3, "partial_charge": 0.2394375, "mass": 14.027, "x": 0.0, "y": 0.0, "z": 0.0, "formerly": null}, {"atom_id": 14, "atom_type": "CH2", "residue_id": 6, "residue_name": "4Y3B", "atom_name": "C2", "charge_group_num": 4, 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"phase_angle": 0.0, "force_constant": 5.92, "multiplicity": 3, "constants": []}], "pairs": [], "exclusions": [], "preamble": [";----------------------------TITLE -----------------------------------------------------------------------------------------", "; Pentaerythritol", ";", "; This file was generated at 00:34 on 2025-02-06 by", ";", "; Automatic Topology Builder", ";", "; REVISION 2025-01-17 09:57:26", ";---------------------------------------------------------------------------------------------------------------------------", "; Authors : Martin Stroet, Bertrand Caron, Alpeshkumar K. Malde, Thomas Lee, Alan E. Mark", ";", "; Institute : Molecular Dynamics group,", "; School of Chemistry and Molecular Biosciences (SCMB),", "; The University of Queensland, QLD 4072, Australia", "; URL : https://atb.uq.edu.au", "; Citations : 1. Malde AK, Zuo L, Breeze M, Stroet M, Poger D, Nair PC, Oostenbrink C, Mark AE.", "; An Automated force field Topology Builder (ATB) and repository: version 1.0.", "; Journal of Chemical Theory and Computation, 2011, 7, 4026-4037.", "; 2. Stroet M, Caron B, Visscher K, Geerke D, Malde AK, Mark AE.", "; Automated Topology Builder version 3.0: Prediction of solvation free enthalpies in water and hexane.", "; DOI:10.1021/acs.jctc.8b00768", ";", "; Disclaimer :", "; While every effort has been made to ensure the accuracy and validity of parameters provided below", "; the assignment of parameters is being based on an automated procedure combining data provided by a", "; given user as well as calculations performed using third party software. They are provided as a guide.", "; The authors of the ATB cannot guarantee that the parameters are complete or that the parameters provided", "; are appropriate for use in any specific application. Users are advised to treat these parameters with discretion", "; and to perform additional validation tests for their specific application if required. Neither the authors", "; of the ATB or The University of Queensland except any responsibly for how the parameters may be used.", ";", "; Release notes and warnings:", "; (1) The topology is based on a set of atomic coordinates and other data provided by the user after", "; after quantum mechanical optimization of the structure using different levels of theory depending on", "; the nature of the molecule.", "; (2) In some cases the automatic bond, bond angle and dihedral type assignment is ambiguous.", "; In these cases alternative type codes are provided at the end of the line.", "; (3) While bonded parameters are taken where possible from the nominated force field non-standard bond, angle and dihedral", "; type code may be incorporated in cases where an exact match could not be found. These are marked as \"non-standard\"", "; or \"uncertain\" in comments.", "; (4) In some cases it is not possible to assign an appropriate parameter automatically. \"%%\" is used as a place holder", "; for those fields that could not be determined automatically. The parameters in these fields must be assigned manually", "; before the file can be used.", ";---------------------------------------------------------------------------------------------------------------------------", "; Input Structure : 8WDY", "; Output : UNITED ATOM topology", ";\tUse in conjunction with the corresponding united atom PDB file.", ";---------------------------------------------------------------------------------------------------------------------------", "; Citing this topology file", "; ATB molid: 39051", "; ATB Topology Hash: 07f0b", ";---------------------------------------------------------------------------------------------------------------------------", "; Final Topology Generation was performed using:", "; A B3LYP/6-31G* optimized geometry.", "; Bonded and van der Waals parameters were taken from the GROMOS 54A7 parameter set.", "; Initial charges were estimated using the ESP method of Merz-Kollman.", "; Final charges and charge groups were generated by method described in the ATB paper.", "; If required, additional bonded parameters were generated from a Hessian matrix calculated at the B3LYP/6-31G* level of theory.", ";---------------------------------------------------------------------------------------------------------------------------", ";", ";"], "moleculetype": {"name": "8WDY", "nrexcl": 3}}, "junctions": []} \ No newline at end of file diff --git a/star_polymer_validation/polymers/star_polymer.pdb b/star_polymer_validation/polymers/star_polymer.pdb new file mode 100644 index 0000000..2ca7d3c --- /dev/null +++ b/star_polymer_validation/polymers/star_polymer.pdb @@ -0,0 +1,93 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +CRYST1 3.412 4.501 1.970 90.00 90.00 90.00 P 1 1 +HETATM 1 C5 8WDYX 1 1.827 -0.768 -0.022 1.00 0.00 SYST C +HETATM 2 C2 8WDYX 1 0.362 -0.271 -0.012 1.00 0.00 SYST C +HETATM 3 C1 8WDYX 1 0.107 0.604 -1.261 1.00 0.00 SYST C +HETATM 4 C3 8WDYX 1 0.124 0.541 1.281 1.00 0.00 SYST C +HETATM 5 C4 8WDYX 1 -0.547 -1.521 -0.037 1.00 0.00 SYST C +HETATM 6 C3 4Y3BX 2 -2.525 -1.002 -1.878 1.00 0.00 SYST C +HETATM 7 C2 4Y3BX 2 -2.000 0.344 -2.376 1.00 0.00 SYST C +HETATM 8 O1 4Y3BX 2 -1.258 1.038 -1.383 1.00 0.00 SYST O +HETATM 9 C3 4Y3BX 3 -2.714 -0.760 0.910 1.00 0.00 SYST C +HETATM 10 C2 4Y3BX 3 -2.120 0.565 0.434 1.00 0.00 SYST C +HETATM 11 O1 4Y3BX 3 -1.194 1.109 1.365 1.00 0.00 SYST O +HETATM 12 C3 4Y3BX 4 -3.094 -3.303 -0.508 1.00 0.00 SYST C +HETATM 13 C2 4Y3BX 4 -2.752 -1.869 -0.911 1.00 0.00 SYST C +HETATM 14 O1 4Y3BX 4 -1.947 -1.211 0.057 1.00 0.00 SYST O +HETATM 15 C3 4Y3BX 5 1.534 2.262 0.739 1.00 0.00 SYST C +HETATM 16 C2 4Y3BX 5 2.318 1.546 -0.361 1.00 0.00 SYST C +HETATM 17 O1 4Y3BX 5 2.798 0.275 0.055 1.00 0.00 SYST O +HETATM 18 C3 4Y3BX 6 -3.017 -3.982 -2.726 1.00 0.00 SYST C +HETATM 19 C2 4Y3BX 6 -2.748 -2.711 -3.532 1.00 0.00 SYST C +HETATM 20 O1 4Y3BX 6 -3.315 -1.557 -2.929 1.00 0.00 SYST O +HETATM 21 C3 4Y3BX 7 -3.601 -3.607 -0.065 1.00 0.00 SYST C +HETATM 22 C2 4Y3BX 7 -3.310 -2.306 -0.812 1.00 0.00 SYST C +HETATM 23 O1 4Y3BX 7 -3.680 -1.156 -0.063 1.00 0.00 SYST O +HETATM 24 C3 4Y3BX 8 -3.677 -6.255 -1.398 1.00 0.00 SYST C +HETATM 25 C2 4Y3BX 8 -3.457 -4.964 -2.187 1.00 0.00 SYST C +HETATM 26 O1 4Y3BX 8 -3.965 -3.822 -1.511 1.00 0.00 SYST O +HETATM 27 C3 4Y3BX 9 -1.235 3.424 -0.168 1.00 0.00 SYST C +HETATM 28 C2 4Y3BX 9 0.169 3.518 -0.766 1.00 0.00 SYST C +HETATM 29 O1 4Y3BX 9 1.181 3.547 0.230 1.00 0.00 SYST O +HETATM 30 C3 4Y3BX 10 -1.731 -6.682 -1.779 1.00 0.00 SYST C +HETATM 31 C2 4Y3BX 10 -1.343 -5.681 -2.866 1.00 0.00 SYST C +HETATM 32 O1 4Y3BX 10 -2.475 -5.071 -3.471 1.00 0.00 SYST O +HETATM 33 C3 4Y3BX 11 -2.469 -6.474 0.521 1.00 0.00 SYST C +HETATM 34 C2 4Y3BX 11 -2.130 -5.428 -0.541 1.00 0.00 SYST C +HETATM 35 O1 4Y3BX 11 -3.266 -4.678 -0.946 1.00 0.00 SYST O +HETATM 36 C3 4Y3BX 12 -2.649 -9.117 -0.631 1.00 0.00 SYST C +HETATM 37 C2 4Y3BX 12 -2.145 -8.073 -1.627 1.00 0.00 SYST C +HETATM 38 O1 4Y3BX 12 -3.203 -7.326 -2.211 1.00 0.00 SYST O +HETATM 39 C3 4Y3BX 13 -3.059 1.214 -1.446 1.00 0.00 SYST C +HETATM 40 C2 4Y3BX 13 -2.189 2.313 -2.056 1.00 0.00 SYST C +HETATM 41 O1 4Y3BX 13 -2.157 3.486 -1.256 1.00 0.00 SYST O +HETATM 42 C1 45ZJX 14 -0.523 -7.280 -1.312 1.00 0.00 SYST C +HETATM 43 C1 45ZJX 15 -1.273 -7.208 0.780 1.00 0.00 SYST C +HETATM 44 C1 45ZJX 16 -1.509 -9.849 -0.181 1.00 0.00 SYST C +HETATM 45 C1 45ZJX 17 -3.076 0.132 -2.375 1.00 0.00 SYST C +CONECT 1 2 17 +CONECT 2 1 3 4 5 +CONECT 3 2 8 +CONECT 4 2 11 +CONECT 5 2 14 +CONECT 6 7 20 +CONECT 7 6 8 +CONECT 8 3 7 +CONECT 9 10 23 +CONECT 10 9 11 +CONECT 11 4 10 +CONECT 12 13 26 +CONECT 13 12 14 +CONECT 14 5 13 +CONECT 15 16 29 +CONECT 16 15 17 +CONECT 17 1 16 +CONECT 18 19 32 +CONECT 19 18 20 +CONECT 20 6 19 +CONECT 21 22 35 +CONECT 22 21 23 +CONECT 23 9 22 +CONECT 24 25 38 +CONECT 25 24 26 +CONECT 26 12 25 +CONECT 27 28 41 +CONECT 28 27 29 +CONECT 29 15 28 +CONECT 30 31 42 +CONECT 31 30 32 +CONECT 32 18 31 +CONECT 33 34 43 +CONECT 34 33 35 +CONECT 35 21 34 +CONECT 36 37 44 +CONECT 37 36 38 +CONECT 38 24 37 +CONECT 39 40 45 +CONECT 40 39 41 +CONECT 41 27 40 +CONECT 42 30 +CONECT 43 33 +CONECT 44 36 +CONECT 45 39 +END diff --git a/star_polymer_validation/polymers/star_polymer.png b/star_polymer_validation/polymers/star_polymer.png new file mode 100644 index 0000000000000000000000000000000000000000..e4c3bcd131fa8c2997e3b3f3e5b0467c8bd58086 GIT binary patch literal 13691 zcmbt*bx>7N_x7bPjYxyQMWwrul1qrR#HG6%>F!2Kq+3KlLb^dhLOKP6ONexc(*14U zd1rqA{ARwH@56C8-h0m8`|Q2ev!3;=WsI823w#_Z90&x0|59E?9Rfi~0)N?|sNfT` zS=UtX3)4*Tg$(5W-=Bhxk`xGp9`aH~O4B>%0O@0(xp9Ye^n0X>+W`$vH2Qt;2OHL+ zC3TH7N|>`9*%eB1eBpR-k#!qC?XLxx@iF7Sq zSz%(j1ZVmL2GL~8q34*U^@jL7@YM^>=l_p*)zFWbkMn?rI|Vn~;zQA~U@I+pS7C6>eK&w)|9X zsi8z>Lh*8Lhf5+FdKCU9mKGLD*@BLf?`1P|p@r8|HvDm999e>ndUA681=N)OCO$qs zBF~;3BHO&ydLrx^d?ya*!*x`PCfRjsEq*U|_)Dyejyg^p;7L?}HG7Rfq(w!&u(R8( z8<&X7j3C;5n2KogJRru2proWE6hE0L$mX>rz~#e*@pJQiB+ckdCj!?qbjRS@QWwpN z48Cn-rOL)V_l$jnJv>Q5@dIhb>osQZdGvclHX$LQe-C*Tw^8zyx3~N6eXm48L3#c9 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