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Viewing changes to tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/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/alkane_chain_single/moltemplate_files/system.lt
 
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import "alkane50.lt"  # Defines the "Alkane50" molecule
 
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polymer = new Alkane50
 
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# Specify the size of the world the polymer lives in:
 
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write_once("Data Boundary") {
 
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   0.0  72.0  xlo xhi
 
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   0.0  72.0  ylo yhi
 
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   0.0  72.0  zlo zhi
 
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}
 
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###############################################################################
 
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# Note: If you want to create multiple polymers, and/or mix them with other 
 
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#       molecules, just add more "new" commands, for example:
 
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# polymer1 = new Alkane50.move(0,0,10)
 
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# polymer2 = new Alkane50.move(0,0,20)
 
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#    :   
 
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#       ...or use array notation, for example:
 
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# polymers = new Alkane50[20].move(0,0,10)
 
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#
 
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# Note: Multidimensional arrays can be used to fill a planar region or a volume
 
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# polymers = new Alkane50 [4].move(0, 0, 30.0)
 
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#                         [4].move(0, 30.0, 0)
 
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#                         [2].move(70.0, 0, 0)