# Created by charmm2lammps v1.8.1 on Thu Sep 11 23:53:10 IRDT 2014

units           real
neigh_modify    delay 2 every 1

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      solvate.data

minimize        0.1 0.1 10 10

special_bonds   charmm

fix             2 all shake 1e-6 500 0 m 1.0 a 1
fix             1 all npt temp 300 300 100 iso 1 1 1000
velocity        all create 300.0 12345678 dist uniform

thermo          2
thermo_style    custom step temp ecoul
timestep        1
variable        ecoul equal ecoul

fix             4 all ave/time 2 200 1000 v_ecoul file E2.txt
rerun           dump.txt dump x y z vx vy vz ix iy iz box yes replace yes