forked from lijiext/lammps
44 lines
1.9 KiB
Plaintext
44 lines
1.9 KiB
Plaintext
units real
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atom_style full
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boundary p p p
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dielectric 1
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special_bonds lj/coul 0.0 0.0 1.0
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pair_style hybrid/overlay hbond/dreiding/lj 2 6 6.5 90 lj/cut/coul/long 8.50000 11.5
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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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improper_style none
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kspace_style pppm 0.001
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read_data data.dreiding
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pair_coeff 1 1 lj/cut/coul/long 0.015200000256300 2.846421344984478
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pair_coeff 1 2 lj/cut/coul/long 0.001232882795416 2.846421344984478
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pair_coeff 1 3 lj/cut/coul/long 0.038019995160237 3.159705878878677
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pair_coeff 1 4 lj/cut/coul/long 0.038139744011598 2.939787518071103
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pair_coeff 2 2 lj/cut/coul/long 9.99999974737875e-05 2.846421344984478
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pair_coeff 2 3 lj/cut/coul/long 0.003083828758188 3.159705878878677
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pair_coeff 2 4 lj/cut/coul/long 0.003093541672406 2.939787518071103
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pair_coeff 3 3 lj/cut/coul/long 0.095100000500679 3.472990412772877
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pair_coeff 3 4 lj/cut/coul/long 0.095399530150179 3.253072051965302
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pair_coeff 4 4 lj/cut/coul/long 0.095700003206730 3.033153691157727
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pair_coeff 4 4 hbond/dreiding/lj 2 i 4.000 2.750000000000000 4
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pair_modify mix arithmetic
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neighbor 2.0 multi
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neigh_modify every 2 delay 4 check yes
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variable input index in.ch3oh.box.dreiding
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variable sname index ch3oh.box.dreiding
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compute hb all pair hbond/dreiding/lj
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variable C_hbond equal c_hb[1] #number hbonds
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variable E_hbond equal c_hb[2] #hbond energy
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thermo_style custom etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong v_E_hbond v_C_hbond press vol
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thermo_modify line multi format float %14.6f
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fix 1 all nve
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thermo 10
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run 100
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