41 lines
1020 B
Plaintext
41 lines
1020 B
Plaintext
units real
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atom_style full
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pair_style lj/cut/tip4p/long 1 2 1 1 0.14714951 8
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bond_style class2
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angle_style harmonic
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kspace_style pppm/tip4p 0.0001
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read_data data.h2o-quantum
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pair_coeff * 2 0.0 0.0
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pair_coeff 1 1 0.1852 3.1589022
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#q-tip4pf bond parameters
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bond_coeff 1 0.9419 607.19354 -1388.6516 1852.577
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angle_coeff 1 43.93 107.4
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timestep 0.5
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# mean velocity is higher than target T because of zero point energy
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velocity all create 800.0 1112 dist gaussian mom yes
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thermo 100
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thermo_style custom step temp pe ke etotal
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# some problem
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fix 1 all gle 6 300.0 300.0 31415 qt-300k.A noneq qt-300k.C
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#dump 1 all atom 100 h2o-smart.lammpstrj
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#dump 2 all image 1000 h2o-smart.*.jpg element element &
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# zoom 1.4
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#dump_modify 2 pad 5 element O H
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#dump 3 all movie 100 movie.mp4 element element &
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# zoom 1.4
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#dump_modify 3 pad 5 element O H
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run 10000
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