################################################
#	 Equlibration of liquid precursor		   #
#	 mixture of 5_5BNNC of length 60.11		   #
#		No. of monomers of Phenol=450		   #
#	 	No. of monomers of CH2 = 900		   #
# Arm-chair Single Wall Boron Nitride Nanotube #
#	    Chirality of SWBNNT	= (5,5)		       #
#	    Length of SWBNNT	= 60.11 Angstorm   #
################################################

 clear
 echo both


#################################################
#	 			INITIALIZATION					#
#################################################
 units real
 atom_style full
 dimension 3
 boundary p p p
 bond_style class2
 angle_style class2
 improper_style class2
 dihedral_style class2
 kspace_style ewald 1e-6
 
#################################################
#	 			DATA FILES						#
#################################################
 pair_style hybrid tersoff lj/class2/coul/long 15.0 lj/cut 15.0
 read_data input\5_5BNNC60.11.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 pair lj/class2/coul/long mix geometric
 pair_coeff 1  11 lj/cut    0.0901010950	3.3825000000  # cp-N_R
 pair_coeff 1  12 lj/cut	  0.0729591000	3.4265000000  # cp-B_2
 pair_coeff 2  11 lj/cut 	  0.0932310350	3.4325000000  # oh-N_R
 pair_coeff 2  12 lj/cut	  0.0754935000	3.4765000000  # oh-B_2
 pair_coeff 3  11 lj/cut 	  0.1018873000	3.1615000000  # hc-N_R
 pair_coeff 3  12 lj/cut	  0.0825030000	3.2055000000  # hc-B_2
 pair_coeff 4  11 lj/cut 	  0.1018873000	3.1615000000  # ho-N_R
 pair_coeff 4  12 lj/cut 	  0.0825030000	3.2055000000  # ho-B_2
 pair_coeff 5  11 lj/cut 	  0.0610409690	3.8350000000  # c-N_R
 pair_coeff 5  12 lj/cut	  0.0729591000	3.4265000000  # c-B_2 
 pair_coeff 6  11 lj/cut	  0.0901010950	3.3825000000  # cp-N_R
 pair_coeff 6  12 lj/cut	  0.0729591000	3.4265000000  # cp-B_2
 pair_coeff 7  11 lj/cut	  0.0901010950	3.3825000000  # cp-N_R
 pair_coeff 7  12 lj/cut	  0.0729591000	3.4265000000  # cp-B_2
 pair_coeff 8  11 lj/cut	  0.0901010950	3.3825000000  # c2-N_R
 pair_coeff 8  12 lj/cut	  0.0729591000	3.4265000000  # c2-B_2
 pair_coeff 9  11 lj/cut	  0.1018873000	3.1615000000  # hc-N_R
 pair_coeff 9  12 lj/cut	  0.0825030000	3.2055000000  # hc-B_2
 pair_coeff 10 11 lj/cut	  0.0901010950	3.3825000000  # c2-N_R
 pair_coeff 10 12 lj/cut	  0.0729591000	3.4265000000  # c2-B_2
 pair_coeff * * tersoff  BNC.tersoff NULL NULL NULL NULL NULL NULL NULL NULL NULL NULL B N 
 info coeff
 
#################################################
#	 				Groups						#
#################################################
 group polymer type 1:10
 group bnnt type 11 12
 
 log log\min.txt
 
#################################################
#	 			MINIMZATION						#
#################################################

 velocity all create 0.1 1587964 mom yes rot yes dist gaussian
 thermo_style custom step temp press density vol pe ke etotal enthalpy
 thermo 1
 min_style fire
 fix 1 all nve/limit 0.1
 minimize 1.0e-4 1.0e-7 10000 100000
 unfix 1
 
 reset_timestep 0
 timestep 1
 thermo 1000
 velocity all scale 100.0
 thermo_style custom step temp press density vol pe ke etotal enthalpy
 fix 1 all npt temp 100.0 100.0 100.0 z 1.0 1.0 1000.0
 fix 2 all deform 1 x scale 0.8 y scale 0.8 remap x units box
 dump 1 all atom 150 strj\1.lammpstrj
 run 3000
 unfix 1
 unfix 2
 undump 1
 
 reset_timestep 0
 timestep 1
 thermo 1000
 velocity all scale 100.0
 thermo_style custom step temp press density vol pe etotal enthalpy
 fix 1 all npt temp 100.0 100.0 100.0 iso 1.0 1.0 1000.0
 dump 1 all atom 150 strj\2.lammpstrj
 run 30000
 unfix 1
 
 write_restart restart\min.restart
# jump input\1.2.in