boundary p p p units real atom_style full read_data data.po pair_style lj/cut 22 pair_modify mix arithmetic pair_coeff 1 1 0.066 3.5 #Chn pair_coeff 2 2 0.180 3.207 #Cn pair_coeff 3 3 0.070 3.55 #Cp pair_coeff 4 4 0.070 3.55 #Cph pair_coeff 5 5 0.030 2.5 #Hc pair_coeff 6 6 0.030 2.42 #Hcp pair_coeff 7 7 0.2 3.296 #Nc bond_style class2 bond_coeff 1 1.5360 250.20 -503.2 400.90 #Chn-Chn bond_coeff 2 1.1010 345.0 -691.89 844.60 #Chn-Hc bond_coeff 3 1.4329 324.70 -218.0 3030.0 #Chn-Nc bond_coeff 4 1.4556 353.8001 -741.60 936.9211 #Cn-Cp bond_coeff 5 1.1005 365.7679 -725.5404 781.6621 #Cn-Hcp bond_coeff 6 1.27 758.10 -1675.00 2153.00 #Cn-Nc bond_coeff 7 1.3838 465.2720 -1230.7532 1460.3640 #Cp-Cph bond_coeff 8 1.0787 421.9058 -1038.8437 1199.9151 #Cph-Hcp angle_style hybrid harmonic quartic angle_coeff 1 quartic 109.77 37.4530 -10.6040 5.129 #Chn-Chn-Hc angle_coeff 2 quartic 110.0047 53.4431 -59.00 0.0 #Chn-Chn-Nc angle_coeff 3 quartic 110.5 57.9 -67.0001 51.7001 #Chn-Nc-Cn angle_coeff 4 quartic 115.4201 37.1311 0.6510 1.320 #Cn-Cp-Cph angle_coeff 5 quartic 117.4110 31.5039 -11.1174 -10.4170 #Cp-Cn-Hcp angle_coeff 6 quartic 123.67 57.00 -20.7468 38.2873 #Cp-Cn-Nc angle_coeff 7 quartic 119.9 62.0226 -0.9931 0.0 #Cp-Cph-Cp angle_coeff 8 quartic 117.94 35.1558 -12.4682 0.0 #Cp-Cph-Hcp angle_coeff 9 quartic 119.9 62.0226 -0.9931 0.0 #Cph-Cp-Cph angle_coeff 10 harmonic 33 107.8 #Hc-Chn-Hc angle_coeff 11 quartic 109.7 36.0247 1.0032 0.0 #Hc-Chn-Nc angle_coeff 12 quartic 122 34.0 -9.0 -15.0 #Hcp-Cn-Nc dihedral_style class2 dihedral_coeff 1 0.40 120 0.02 120 0.1 120 #Chn-Chn-Nc-Cn* dihedral_coeff * mbt 0 0.0 0.0 0.0 dihedral_coeff * ebt 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 dihedral_coeff * at 0.0 0 0 0.0 0 0 0 0 dihedral_coeff * aat 0 0 0 dihedral_coeff * bb13 0.0 0 0 dihedral_coeff 2 -1.50 180 1.6536 180 0.485 180 #Cn-Cp-Cph-Cp dihedral_coeff 3 3.50 0 1.2536 0 0.0 0 #Cn-Cp-Cph-Hcp dihedral_coeff 4 -0.50 180 3.95 180 -0.4000 180 #Cp-Cn-Nc-Chn dihedral_coeff 5 4.18335 0 2.0966 0 0.0 0 #Cph-Cp-Cph-Cp dihedral_coeff 6 -3.50 180 1.03305 180 0.0 180 #Cph-Cp-Cph-Hcp dihedral_coeff 7 -0.2216 180 -0.13085 180 -0.06415 180 #Hc-Chn-Chn-Hc* dihedral_coeff 8 -0.0114 60 0.0140 60 -0.09315 60 #Hc-Chn-Chn-Nc* dihedral_coeff 9 0.715 0 -0.56 0 0.43145 0 #Hc-Chn-Nc-Cn* dihedral_coeff 10 0.50 180 0.55485 180 0.0 180 #Hcp-Cn-Cp-Cph** dihedral_coeff 11 1.50 0 2.75 0 0.2 0 #Hcp-Cn-Nc-Chn dihedral_coeff 12 0.25355 60 0.11745 60 -0.11745 60 #Nc-Chn-Chn-Nc* dihedral_coeff 13 0.0 0 0.50 0 0.0 0 #Nc-Cn-Cp-Cph** neigh_modify delay 0 every 1 check yes page 1000000 one 20000 special_bonds charmm variable v equal vol fix volume all print 500 "${v}" file volume2.txt thermo 500 thermo_style multi timestep 0.5 dump mydump1 all xyz 50 po.xyz minimize 0.0 0.0 10000 400000 min_style cg min_modify dmax 0.1 fix myfix1 all nve run 500 unfix myfix1 fix myfix2 all npt temp 300.0 300.0 500 iso 1.0 1.0 500 run 2500