#--------Input Script for Cross-linking of EPON and DETDA-------#

clear
echo screen


#-----------Initialization------------------#
 units real
 atom_style full
 neighbor 1.0 bin
 neigh_modify delay 0 every 1 check yes one 5000
# pair_style reax/c NULL checkqeq no
 pair_style lj/class2/coul/long 12.0
 bond_style class2
 angle_style class2
 improper_style class2
 dihedral_style class2
 kspace_style ewald 1e-6
 
 #-------Data File----------#
 read_data packactepon.data
# pair_coeff * * ffield.reax.cho H C O
 
#---------------Energy minimization------------------
velocity all create 1.0 12345 mom yes rot no
min_style cg
minimize 1.0e-15 1.0e-5 1000 1000


 #----------Group & Compute---------#
 group    	type1 type 1
 compute   	charge1 type1 property/atom q
 compute   	q1 type1 reduce ave c_charge1
 group    	type2 type 2
 compute   	charge2 type2 property/atom q
 compute   	q2 type2 reduce ave c_charge2
 group    	type3 type 3
 compute   	charge3 type3 property/atom q
 compute   	q3 type3 reduce ave c_charge3
 group    	type4 type 4
 compute   	charge4 type4 property/atom q
 compute   	q4 type4 reduce ave c_charge4
 group    	type5 type 5
 compute   	charge5 type5 property/atom q
 compute   	q5 type5 reduce ave c_charge5
 group    	type6 type 6
 compute   	charge6 type6 property/atom q
 compute   	q6 type6 reduce ave c_charge6
 group    	type7 type 7
 compute   	charge7 type7 property/atom q
 compute   	q7 type7 reduce ave c_charge7
 group    	type8 type 8
 compute   	charge8 type8 property/atom q
 compute   	q8 type8 reduce ave c_charge8 
 
 variable   qtot equal count(type1)*c_q1+count(type2)*c_q2+count(type3)*c_q3+count(type4)*c_q4+count(type5)*c_q5+count(type6)*c_q6+count(type7)*c_q7+count(type8)*c_q8
 log log1.txt
 thermo_style  	custom step pe c_q1 c_q2 c_q3 c_q4 c_q5 c_q6 c_q7 c_q8 v_qtot
 thermo     	1

 velocity  	all create 300.0 1281937 
 fix 1 all nve
 fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq.reax
 
 timestep	0.25
 run 1000