# PT_50m_60ch

package        gpu force/neigh 0 1 1.0

units          real
atom_style     full
boundary       p p p

pair_style     lj/charmm/coul/long/gpu 8.0 12.0
dielectric     1.0
kspace_style   pppm/gpu 0.00001
special_bonds  lj 0.0 0.0 1.0 coul 0.0 0.0 1.0
bond_style     harmonic
angle_style    harmonic
dihedral_style charmm
improper_style harmonic

read_restart   PT_50m_49ch2.rst

#group          mobile union all

timestep       1
reset_timestep 0

fix            1 all npt temp 1000.00 1000.00 10.0 iso 1.000000 1.000000 350.0
#fix            1 mobile npt temp 1000.00 1000.00 10.0 iso 1.000000 1.000000 350.0

#velocity       all create 1000 1284578715 mom yes rot yes dist gaussian
#dump           1 all atom 10000 PT_50m_49ch_1000K.dump
#dump_modify    1 scale no image yes append yes
#dump           2 all custom 50000 6gr_40aw_60PMMA.veldump vx vy vz
#dump_modify    2 append yes
thermo_style   custom etotal ke pe ebond eangle edihed eimp evdwl ecoul elong etail enthalpy temp press pxx pxy pxz pyy pyz pzz vol lx ly lz
thermo_modify  line multi
thermo         100
thermo_modify  flush yes
#restart        10000 PT_50m_49ch1.rst PT_50m_49ch2.rst
run            10000
#write_restart  PT_50m_49ch_final.rst