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Viewing changes to tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.min

  • 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
Upload into unstable.

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tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.min
 
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# -- Init section --
 
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include system.in.init
 
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# -- Atom definition section --
 
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read_data system.data
 
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# -- Settings Section --
 
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include system.in.settings
 
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# Optional: Make sure the pairwise energies look reasonable:
 
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pair_write 1 4 1001 r 4.05 8 test_chap-B.dat C-B 0 0
 
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pair_write 2 4 1001 r 4.05 8 test_chap-L.dat C-L 0 0
 
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pair_write 3 4 1001 r 4.05 8 test_chap-N.dat C-N 0 0
 
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# -- Run section --
 
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dump            1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
 
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minimize 1.0e-5 1.0e-7 500 2000
 
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write_data  system_after_min.data