in.water

dimension           3
units               real
boundary            p p p

atom_style          full
pair_style          lj/cut/coul/long 7.0
bond_style          harmonic
angle_style         harmonic
box                 tilt large
read_data           data.water
kspace_style        pppm 1.0e-4
kspace_modify       gewald 10


fix                 1 all shake 0.0001 1000 100 b 1  a 1
fix                 2 all momentum 1 linear 1 1 1

# equilibration
velocity            all create 300 4928549

fix                 myNVT all nvt temp 300.0 300.0 100.0

thermo              1000
dump                equildump all atom 1000 equil-sllod.lammpstrj
run                 100000
log                 log.equil

unfix               myNVT