# DETDA-EPON-70-NPT-strain

variable	   d internal 0.0 
variable	   distance equal v_d

units          real
atom_style     full
boundary       p p p

pair_style     lj/charmm/coul/long 8.0 12.0
pair_modify    mix arithmetic
dielectric     1.0
special_bonds  lj 0.000000 0.000000 1.000000 coul 0.000000 0.000000 1.000000
bond_style     harmonic
angle_style    harmonic
dihedral_style charmm
improper_style harmonic

read_data      DETDA-EPON-70-NPT-strain.data

kspace_style   pppm 0.0001
group          mobile union all
timestep       1

fix            1 mobile nvt temp 298.15 298.15 10.0
velocity       mobile create 298.15 1667387117 mom yes rot yes dist gaussian

#Deformation Fix

fix  		   2 mobile deform 1000 x erate 0.0000001 remap x

#Bond Breaking

#fix			   3 mobile bond/break 100 1 1.46 
#fix			   4 mobile bond/break 100 2 1.53
#fix			   5 mobile bond/break 100 3 1.07
#fix			   6 mobile bond/break 100 4 1.42
#fix			   7 mobile bond/break 100 5 1.49
#fix			   8 mobile bond/break 100 6 1.61
#fix			   9 mobile bond/break 100 7 1.14
#fix			   10 mobile bond/break 100 8 1.03
#fix			   12 mobile bond/break 100 9 1.48
#fix			   13 mobile bond/break 100 10 1.02

#Compute Bond Distances and Forces

compute 	   1 mobile bond/local dist force

#Dumping

dump           1 all atom 10000 DETDA-EPON-70-NPT-strain.dump
dump           2 all atom 10000 DETDA-EPON-70-NPT-strain.lammpstrj
dump_modify    1 scale no image yes
dump           3 all custom 10000 DETDA-EPON-70-NPT-strain.veldump vx vy vz

dump 		   4 all local 500 distance.data index c_1[1] c_1[2]

thermo_style   custom step etotal ke pe ebond eangle edihed eimp evdwl ecoul elong temp press lx ly lz xy xz yz density
thermo_modify  line multi

thermo         100
thermo_modify  flush yes

run            1000000
write_restart  DETDA-EPON-70-NPT-strain.rst
write_data 	   out.DETDA-EPON-70-NPT-strain.data