# Created by charmm2lammps v1.8.2.6 beta on Thu Mar  3 20:56:57 EST 2016

units           real
neigh_modify    delay 2 every 1
#newton          off

boundary        p p p

atom_style      full
bond_style      harmonic
angle_style     charmm
dihedral_style  charmm
improper_style  harmonic

pair_style      lj/charmm/coul/charmm 8 12
#pair_style      lj/charmmfsw/coul/charmmfsh 8 12
pair_modify     mix arithmetic

fix             cmap all cmap charmm22.cmap
fix_modify      cmap energy yes

read_data       gagg.data fix cmap crossterm CMAP

special_bonds   charmm
fix             1 all nve

#fix             1 all nvt temp 300 300 100.0
#fix             2 all shake 1e-9 500 0 m 1.0

velocity        all create 0.0 12345678 dist uniform

thermo          1000
thermo_style    custom step ecoul evdwl ebond eangle edihed f_cmap eimp
timestep        2.0

run             100000
