4
pair_style lj/cut/tip4p/long 1 2 1 1 0.14714951 8
7
kspace_style pppm/tip4p 0.0001
9
read_data data.h2o-smart
11
pair_coeff * 2 0.0 0.0
12
pair_coeff 1 1 0.1852 3.1589022
14
#q-tip4pf bond parameters
15
bond_coeff 1 0.9419 607.19354 -1388.6516 1852.577
16
angle_coeff 1 43.93 107.4
20
velocity all create 300.0 1112 dist gaussian mom yes
23
thermo_style custom step temp pe ke etotal
25
# smart sampling with GLE: best efficiency on slow diffusive modes,
26
# and as good as possible on higher-frequency modes
27
fix 1 all gle 6 300.0 300.0 31415 smart.A
28
fix_modify 1 energy no
30
#dump 1 all atom 100 h2o-smart.lammpstrj
32
#dump 2 all image 1000 h2o-smart.*.jpg element element &
34
#dump_modify 2 pad 5 element O H
36
#dump 3 all movie 100 movie.mp4 element element &
38
#dump_modify 3 pad 5 element O H