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---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:34 2021
epsilon: 2e-13
prerequisites: ! |
atom full
pair tip4p/long
kspace pppm/tip4p
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
boundary p p f
post_commands: ! |
pair_modify compute no
kspace_style pppm/tip4p 1.0e-6
kspace_modify gewald 0.3
kspace_modify slab nozforce
input_file: in.fourmol
pair_style: tip4p/long 5 2 5 1 0.15 10.0
pair_coeff: ! |
* *
extract: ! ""
natoms: 29
init_vdwl: 0
init_coul: 0
init_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
init_forces: ! |2
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run_vdwl: 0
run_coul: 0
run_stress: ! |2-
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run_forces: ! |2
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4 1.6028204771540619e-01 1.9920173873967079e-02 0.0000000000000000e+00
5 1.4355981376066948e-01 6.8598987958502292e-02 0.0000000000000000e+00
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8 1.2849363338788888e-02 -6.6482850065987587e-01 0.0000000000000000e+00
9 7.0600882440033957e-02 3.4436704816443642e-01 0.0000000000000000e+00
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18 7.5744153460281161e-01 1.5865904583705077e+00 0.0000000000000000e+00
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20 -4.0318869557849396e-01 -7.3386370033603066e-01 0.0000000000000000e+00
21 2.7218437254925049e-01 2.3072844406205381e-01 0.0000000000000000e+00
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23 -1.6447818055129118e-01 -1.5915796446707134e-01 0.0000000000000000e+00
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...
|
