##Lammps script for Dreiding force field

units          real
atom_style     full
boundary       p p p

pair_style     lj/charmm/coul/long 10.0 12.0
dielectric     1.0
special_bonds  lj/coul 0.0 0.0 1.0 dihedral yes
bond_style     harmonic
angle_style    harmonic
dihedral_style harmonic
improper_style harmonic

kspace_style   pppm 1.0e-4

read_data      PAN.data

minimize       1.0e-4 1.0e-6 10000 100000

timestep       0.1

fix            1 all npt temp 300 300 100 iso 1 1 1000
velocity       all create 300 1241545765 mom yes rot yes dist gaussian
dump           2 all atom  10000 preNPT.dump
dump_modify    2 scale yes image yes
thermo_style   custom elaplong etotal ke pe temp vol density pxx pyy pzz lx ly lz
thermo_modify  line one flush yes
thermo         100
undump 2

# 0 ps
dump              3 all custom 10000 PANSTNPTequi1.*.dump id type xu yu zu q
restart         10000 restart_NPT300K.*.rst
run            400000
undump 3
write_data     End_equiDreiding_300KNPT_40ps.data
write_restart End_equiDreiding_300KNPT_40ps.rst
unfix 1