units		real
boundary	p p p
atom_style	full
pair_style 	lj/cut/coul/long 10 15
pair_modify 	mix arithmetic
bond_style harmonic
angle_style harmonic
dihedral_style harmonic
kspace_style pppm 10e-4

log logfile.txt

read_data	"pmmadata.txt"

#potential field
include "para.txt"

neighbor 2.0 bin
neigh_modify every 1 delay 10 check yes

#minimization

dump 1 all dcd 50 dump_min.dcd    
dump_modify 1 unwrap yes

min_style	hftn

thermo 10
thermo_style custom step pe


minimize	10e-14 10e-14 10000 10000

undump 1

#############

velocity all create 300 123456 dist gaussian 

reset_timestep 0

timestep 1


thermo 100

thermo_style custom step time temp press density pe ke 





fix 1 all nve

fix 2 all langevin 300 300 60 904297

fix 3 all press/berendsen iso 1 1 30000

run 10000