#############################################
#		Liquid Precursor Modelling of		#
#			BN-Phenol-Formaldehyde			#
#		No. of monomers of Phenol=450		#
#		 No. of monomers of CH2=470			#
#############################################

 clear
 echo both
 

#################################################
#	 			INITIALIZATION					#
#################################################
 #################################################
#	 			INITIALIZATION					#
#################################################
 units real
 atom_style full
 neigh_modify delay 0 every 1 check yes page 1000000
 boundary p p p


#################################################
#	 			DATA FILES						#
#################################################
 pair_style hybrid/overlay lj/class2/coul/long 12.0 extep
 bond_style class2
 angle_style class2
 improper_style class2
 dihedral_style class2
 
 read_data BN55_450Ph_470CH2_3.data
 
 pair_coeff 1 1   lj/class2/coul/long 0.0640000000   4.0100000000 # cp
 pair_coeff 2 2   lj/class2/coul/long 0.2400000000   3.5350000000 # oh
 pair_coeff 3 3   lj/class2/coul/long 0.0200000000   2.9950000000 # hc
 pair_coeff 4 4   lj/class2/coul/long 0.0130000000   1.0980000000 # ho
 pair_coeff 5 5   lj/class2/coul/long 0.0540000000   4.0100000000 # c
 pair_coeff 6 6   lj/class2/coul/long 0.0640000000   4.0100000000 # cp
 pair_coeff 7 7   lj/class2/coul/long 0.0640000000   4.0100000000 # cp
 pair_coeff 8 8   lj/class2/coul/long 0.0540000000   4.0100000000 # c2
 pair_coeff 9 9   lj/class2/coul/long 0.0200000000   2.9950000000 # hc
 pair_coeff 10 10 lj/class2/coul/long 0.0540000000   4.0100000000 # c2
 pair_modify mix arithmetic
 pair_coeff * * BN.extep B N


#################################################
#	 			MINIMZATION						#
#################################################
 log min.txt
 velocity all create 1.0 12345 mom yes rot no
 min_style fire
 minimize 1.0e-4 1.0e-7 50000 1000000
 fix 1 all nve/limit 0.1
 thermo_style custom step temp press density vol pe ke etotal enthalpy
 thermo 1
 unfix 1
 
 write_restart min.restart
# jump input\2.1.in