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Viewing changes to tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/wall_single.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/coarse_grained_examples/abstract_translocation/moltemplate_files/wall_single.lt
 
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# The two files "solvent_single.lt" and "wall_single.lt" 
 
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# define two very simple molecules containing one atom each.
 
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# Both atoms have a similar size (the have the same sigma parameter).
 
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MoleculeB {
 
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  # atomID molID atomType charge  x  y  z
 
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  write("Data Atoms") {
 
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    $atom:b $mol:. @atom:b  0.0  0.0 0.0 0.0
 
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  }
 
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  write_once("Data Masses") {
 
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    @atom:b 10.0
 
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  }
 
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  write_once("In Settings") {
 
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    #            i     j     epsilon sigma cutoff
 
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    pair_coeff @atom:b @atom:b  0.05  3.0   7.5    #<--repulsive (approximately)
 
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    group groupB type @atom:b  #(Atoms of this type belong to the "B" group)
 
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  }
 
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}
 
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