units                  real
neigh_modify    delay 2 every 1

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

read_data       solvate.data
minimize        0.001 0.001 1000 1000
reset_timestep  0

fix               1     all    npt    temp    300    300   100  iso  1  1  100
#fix              2    all    shake    1e-6     500    0    m    1.0    a   1
velocity        all create 300.0 545 dist uniform

thermo          1000
thermo_style    custom step time cpu tpcpu  press temp pe ke etotal evdwl ecoul  vol density 
timestep        1

dump            1 all xyz  1000  solvate.xyz

run             10000000