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Viewing changes to tools/i-pi/examples/lammps/h2o-piglet.2/in.water

  • 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/i-pi/examples/lammps/h2o-piglet.2/in.water
 
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units           electron
 
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atom_style      full
 
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#pair_style     lj/cut/coul/long 17.01
 
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pair_style      lj/cut/tip4p/long 1 2 1 1 0.278072379 17.007
 
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#bond_style      harmonic
 
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bond_style      class2 
 
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angle_style     harmonic
 
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#kspace_style   pppm 0.0001
 
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kspace_style    pppm/tip4p 0.0001
 
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read_data       data.water
 
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pair_coeff  * * 0 0
 
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pair_coeff  1  1  0.000295147 5.96946
 
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neighbor        2.0 bin
 
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timestep        0.00025
 
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#velocity all create 298.0 2345187
 
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#thermo_style   multi
 
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#thermo         1
 
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#fix            1 all nvt temp 298.0 298.0 30.0 tchain 1
 
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#fix 1 all nve
 
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fix 1 all ipi piglet_2 32344 unix
 
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#dump           1 all xyz 25 dump.xyz
 
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run             100000000
 
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