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Viewing changes to tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/README.TXT

  • Committer: Package Import Robot
  • Author(s): Anton Gladky
  • Date: 2015-04-29 23:44:49 UTC
  • mfrom: (5.1.3 experimental)
  • Revision ID: package-import@ubuntu.com-20150429234449-mbhy9utku6hp6oq8
Tags: 0~20150313.gitfa668e1-1
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tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/README.TXT
 
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MOST USERS SHOULD IGNORE THIS DIRECTORY.
 
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This directory contains versions of the oplsaa_subset.prm file
 
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which nearly all of the OPLSAA force-field information removed.
 
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However for the "ethylene+benzene" example, all of the essential
 
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parameters are contained in these files.  You can use oplsaa_moltemplate.py
 
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with either of these files and the physics should be the same.
 
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However there is no reason to do this.
 
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When you download the "oplsaa.prm" file from:
 
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http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
 
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(also http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm)
 
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...just remove the lines beginning with "atom" for atoms you don't need.
 
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You don't have to delete all the other irrelevant interactions.
 
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(In fact, it is hard to do that without making a mistake.
 
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 I recommend that you leave the rest of the oplsaa.prm file alone.)