# Created by charmm2lammps v1.8.1 on Tue Apr  6 14:18:55 EDT 2010
#variable    avogadro   equal  6.0221415*10^23
variable    avogadro   equal  0.60221415
variable    molecules  equal  atoms/3.0
variable    masstot    equal  (15.9994+2.0*1.008)
variable    den        equal  (v_masstot*v_molecules)/(v_avogadro*vol)

units           real
neigh_modify    delay 0 every 1 check yes

atom_style      full
bond_style      harmonic
angle_style     charmm
pair_style      lj/charmm/coul/long 8 10
pair_modify     mix arithmetic
kspace_style    pppm 1e-4

read_data       sim1_water.data
special_bonds   charmm

min_style       sd
minimize        1e-8 1e-08  100000 100000

velocity        all create 300.0 4928459 rot yes dist gaussian

fix              water_npt all npt 300.0 300.0 100.0 xyz 0 1.0 100.0
run             500000
unfix           water_npt

#-------- Outputs for Equilibration and Production

# Dump xyz file for use with pizza tools

thermo          100
thermo_style    custom step temp pe etotal press vol v_avogadro atoms v_molecules v_den
timestep        0.50

restart         1000 sim1_water.restart1 sim1_water.restart2
write_restart   sim1_water.equi
dump            1 all atom 1000 sim1_water.dump
dump_modify     1 image yes scale yes

fix             water_nve all nve
run             50000