# Created by charmm2lammps v1.8.1 on Thu Sep 10 16:16:54 CDT 2009

units           real
neighbor        2.0 bin
neigh_modify    delay 0 every 1 check yes

atom_style      full
bond_style      harmonic
angle_style     charmm

pair_style      lj/charmm/coul/long/opt 10 12
pair_modify     mix arithmetic table 12
kspace_style    pppm 1e-5

read_data       solvate.data

special_bonds   charmm

compute         fluidtpart all temp/partial 1 1 0
compute         fluidtcom  all temp/com

#fix             1 all npt 400.0 400.0 100.0 xyz 1.0 1.0 1000.0
fix             3 all nve
velocity        all create 700.0 12345678 dist gaussian

thermo          100
thermo_style    custom step temp c_fluidtcom c_fluidtpart press vol pe ke etotal evdwl ecoul c_fluidtpart[1] c_fluidtcom[1] c_fluidtpart[2] c_fluidtcom[2] c_fluidtpart[4] c_fluidtcom[4]
timestep        2.0

restart         1000 solvate.restart1 solvate.restart2
dump            1 all dcd 1000 solvate.dcd 
dump_modify     1 unwrap yes

minimize        1.0e-5 1.0e-7 1000 100000
fix             2 all shake 1e-6 500 0 m 1.0 a 1
run             200000