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Viewing changes to tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/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/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/system.lt
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import "spce.lt"
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wat = new SPCE [260]
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# Open up the PDB file to count the number of water molecules inside.  (Or just
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# divide the number of atoms by 3). Put that in between the brackets ("[260]")
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#
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# The command above does not set the positions of the atoms.
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# So they will have to be loaded later from a PDB or an XYZ file.
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# (For example, using "moltemplate.sh -pdb solvate.pdb system.lt")