# Created by charmm2lammps v1.8.1 on Tue Nov 25 15:28:48 PST 2008

units           real
neigh_modify    delay 2 every 1
# boundary        f f f
atom_style      full
bond_style      harmonic
angle_style     charmm
dihedral_style  charmm
improper_style  harmonic

pair_style      lj/charmm/coul/charmm/long 8.0 10.0 
pair_modify     mix arithmetic
kspace_style    pppm 1e-4

read_data       mytrp-cage.data

special_bonds   charmm
# fix             1 all nve
# fix             2 all shake 1e-6 500 0 m 1.0
#  velocity        all create 0.0 12345678 dist uniform
# boundary        f f f
# thermo          1
  thermo          1
  thermo_style    multi
  timestep        1

restart         100 mytrp-cage.restart1 mytrp-cage.restart2
#group		peptide type <= 12

dump            1 all atom 100 mytrp-cage.dump
dump_modify     1 image yes scale yes

#run             20
minimize	1.0e-6 0.001 1000 10000