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atom_atom_maker.log
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Generating new files on 2019-8-28 at 23:20
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Generating new files on 2019-8-28 at 23:20
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Generating new files on 2019-8-28 at 23:22
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Generating new files on 2019-8-29 at 9:14
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Generating new files on 2019-8-29 at 9:16
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Generating new files on 2019-8-29 at 9:22
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Generating new files on 2019-8-29 at 9:29
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Generating new files on 2019-8-29 at 9:33
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Generating new files on 2019-8-29 at 9:36
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Generating new files on 2019-8-29 at 9:36
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Generating new files on 2019-8-29 at 9:42
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Generating new files on 2019-8-29 at 9:43
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Generating new files on 2019-8-29 at 9:47
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Atom-Atom interaction file written!
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Generating new files on 2019-8-29 at 9:47
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The elements I'm considering are:
Atom-Atom interaction file written!
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Generating new files on 2019-8-29 at 9:50
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The elements I'm considering are: ['Carbon', 'Hydrogen', 'Oxygen', 'Zinc']
Atom-Atom interaction file written!
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Generating new files on 2019-8-29 at 10:32
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These are my input parameters:
I'm making an Atom-Atom interaction file in directory ./ for a simulation of sorbent DMFAA on sorbate IRMOF1!
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Generating new files on 2019-8-29 at 10:33
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These are my input parameters:
I'm making an Atom-Atom interaction file in directory ./ for a simulation of sorbent DMFAA on sorbate IRMOF1!
You've not told me the names of your sorbent atoms already, so I'll work it out now.
To do this, I'll look for DMFAA.mol in directory DMFAA.mol and read it for atom names
Then I'll write a atom-atom interaction file using LB mixing rules, Ewald summation between sorbent molecules, a cutoff of 18 Angstrom, and finallyprint it out to the directory ./
NB the above info is not auto-updated if you change the Ewald summation and LB mixing, so it might be incorrect.
I didn't find a file named DMFAA.mol, so I don't have any sorbent atoms to write!
The list of sorbent atoms I've found are: []
The elements I'm considering are: ['Carbon', 'Hydrogen', 'Oxygen', 'Zinc']
Atom-Atom interaction file written!