#NP with no charges

units  lj
boundary f f f
atom_style full
region 1r sphere 0.0 0.0 0.0 9 side in
 
read_data system.config 
log logfile.txt

pair_style lj/cut $(2.0^(1.0/6.0)) 
pair_coeff * * 1.0 1.0  
pair_modify shift yes
comm_modify cutoff 2.0
 
bond_style harmonic
bond_coeff 1 100.0 1.0
special_bonds lj 0.0 1.0 1.0
neighbor 0.3 bin
neigh_modify every 1 delay 10 check yes page 100000 one 2000


angle_style harmonic
angle_coeff * 0 180.0

velocity all create 0.5 7928 rot yes dist gaussian

fix 1 all wall/region 1r lj126 1.0 1.0 $(2.0^(1.0/6.0))
fix 2 all nvt temp 0.5 0.5 100

thermo_style custom step temp pe ke press spcpu 
timestep 0.0005
dump 1 all dcd 5000 trajafter10M.dcd
#dump_modify 1 unwrap yes
minimize 1.0e-4 1.0e-6 10000000 100000
write_restart  restart.min
thermo 10000
run 5000000
write_restart  restartafter1M.min
print "Done"