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Viewing changes to tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/system.lt

  • 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/hexadecane/moltemplate_files/system.lt
 
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import "hexadecane.lt"  # <- defines the "Hexadecane" molecule type.
 
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# Periodic boundary conditions:
 
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write_once("Data Boundary") {
 
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   0.0  62.4  xlo xhi
 
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   0.0  62.4  ylo yhi
 
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   0.0  62.4  zlo zhi
 
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}
 
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molecules = new Hexadecane [12].move(0, 0, 5.2)
 
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                           [12].move(0, 5.2, 0)
 
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                           [2].move(31.2, 0, 0)
 
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# NOTE: The spacing between molecules is large.  There should be extra room to
 
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# move during the initial stages of equilibration.  However, you will have to
 
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# run the simulation at NPT conditions later to compress the system to a 
 
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# more realistic density.