# LAMMPS input file
variable        temp index 298
variable        lbox index 50
# ------------- Initializatiion 
units real
atom_style      full
bond_style      harmonic
angle_style     harmonic
dihedral_style  harmonic
improper_style  umbrella
special_bonds   dreiding
pair_style      soft 1.0
# ------------- read data
read_data       system.data
include         PARM.lammps
# ------------- soft
neighbor        2 bin
neigh_modify    every 1 delay 0 check yes
velocity       	all create ${temp} 12345  
timestep        0.1
thermo          100
thermo_style    custom step temp press pe ke etotal atoms lx ly lz vol density
fix             1 all nvt temp ${temp} ${temp} 100  drag 2 
run             100000
unfix 1
reset_timestep  0
# ------------- Minimization
pair_style      lj/cut/coul/long 12
kspace_style    pppm 1.0e-4
include         PARM.lammps
velocity       	all create ${temp} 12345  
timestep        1
minimize        1.0e-10 1.0e-10 1000 100000
reset_timestep  0


fix             1 all nvt temp ${temp} ${temp} 100  drag 2 
run             1000000
unfix 1
reset_timestep  0


fix             1 all npt temp ${temp} ${temp} 100 iso 1 1 1000 drag 2 
run             1000000
unfix 1
reset_timestep  0


fix             1 all nvt temp ${temp} ${temp} 100  drag 2 
#dump            11 all custom 500 dump.lammpstrj id type mol x y z 
#dump            22 all dcd 500 wrap.dcd
#dump            33 all dcd 500 unwrap.dcd
#dump_modify     33 unwrap yes
run             1000000
write_data      final.data