43 lines
1.0 KiB
Plaintext
43 lines
1.0 KiB
Plaintext
# demo for atom style template simulating a cyclohexane methane mixture
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# part 1: creating system with create_atoms
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units real
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boundary p p p
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molecule cychex cyclohexane.mol
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atom_style template cychex
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pair_style lj/cut 12.0
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pair_modify mix geometric tail yes
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bond_style harmonic
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angle_style harmonic
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dihedral_style harmonic
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lattice sc 6.0
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variable boxlen index 4.0
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region box block -${boxlen} ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice
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create_box 2 box bond/types 1 angle/types 1 dihedral/types 1
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create_atoms 0 box mol cychex 734594
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create_atoms 2 random 800 495437 box
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mass 1 14.027
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mass 2 16.043
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pair_coeff 1 1 0.1180 3.905
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pair_coeff 2 2 0.2940 3.730
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bond_coeff 1 260.00 1.5260
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angle_coeff 1 63.0 112.40
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dihedral_coeff 1 2.0 1 3
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thermo 100
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minimize 0.001 0.001 500 1000
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reset_timestep 0
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velocity all create 100.0 6234235
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fix 1 all nvt temp 100.0 300.0 1.0
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# dump 1 all custom 100 cychex-methane.lammpstrj id xu yu zu
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run 2500
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#write_data template-mix.data
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#write_restart template-mix.restart
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