lammps/examples/latte/in.latte.water.md

simple water model with LATTE

units metal atom_style full atom_modify sort 0 0.0 # turn off sorting of the coordinates

read_data data.water

replicate system if requested

variable x index 1 variable y index 1 variable z index 1

variable nrep equal v_xv_yv_z if "${nrep} > 1" then "replicate $x $y $z"

initialize system

velocity all create 0.0 87287 loop geom

pair_style zero 1.0 pair_coeff * *

neighbor 1.0 bin neigh_modify every 1 delay 0 check yes

timestep 0.00025

fix 1 all nve

fix 2 all latte NULL fix_modify 2 energy yes

thermo_style custom step temp pe etotal press

dynamics

thermo 10 run 100