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 #Cn1 pair_coeff 3 3 0.180 3.207 #Cn2 pair_coeff 4 4 0.180 3.207 #Cn3 pair_coeff 5 5 0.070 3.55 #Cp1 pair_coeff 6 6 0.070 3.55 #Cp2 pair_coeff 7 7 0.070 3.55 #Cp3 pair_coeff 8 8 0.070 3.55 #Cph1 pair_coeff 9 9 0.070 3.55 #Cph2 pair_coeff 10 10 0.070 3.55 #Cph3 pair_coeff 11 11 0.030 2.5 #Hc1 pair_coeff 12 12 0.030 2.5 #Hc2 pair_coeff 13 13 0.030 2.42 #Hcp1 pair_coeff 14 14 0.030 2.42 #Hcp2 pair_coeff 15 15 0.030 2.42 #Hcp3 pair_coeff 16 16 0.030 2.42 #Hcp4 pair_coeff 17 17 0.030 2.42 #Hcp5 pair_coeff 18 18 0.030 2.42 #Hcp6 pair_coeff 19 19 0.2 3.296 #N1 pair_coeff 20 20 0.2 3.296 #N2 pair_coeff 21 21 0.2 3.296 #N3 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-Hc1 bond_coeff 3 1.1010 345.0 -691.89 844.60 #Chn-Hc2 bond_coeff 4 1.4329 324.70 -218.0 3030.0 #Chn-N1 bond_coeff 5 1.4329 324.70 -218.0 3030.0 #Chn-N2 bond_coeff 6 1.4329 324.70 -218.0 3030.0 #Chn-N3 bond_coeff 7 1.4556 353.8001 -741.60 936.9211 #Cn1-Cp1 bond_coeff 8 1.1005 365.7679 -725.5404 781.6621 #Cn1-Hp4 bond_coeff 9 1.27 758.10 -1675.00 2153.00 #Cn1-N1 bond_coeff 10 1.4556 353.8001 -741.60 936.9211 #Cn2-Cp2 bond_coeff 11 1.1005 365.7679 -725.5404 781.6621 #Cn2-Hp5 bond_coeff 12 1.27 758.10 -1675.00 2153.00 #Cn2-N2 bond_coeff 13 1.4556 353.8001 -741.60 936.9211 #Cn3-Cp3 bond_coeff 14 1.1005 365.7679 -725.5404 781.6621 #Cn3-Hp6 bond_coeff 15 1.27 758.10 -1675.00 2153.00 #Cn3-N3 bond_coeff 16 1.3838 465.2720 -1230.7532 1460.3640 #Cp1-Cph1 bond_coeff 17 1.3838 465.2720 -1230.7532 1460.3640 #Cp1-Cph2 bond_coeff 18 1.3838 465.2720 -1230.7532 1460.3640 #Cp2-Cph2 bond_coeff 19 1.3838 465.2720 -1230.7532 1460.3640 #Cp2-Cph3 bond_coeff 20 1.3838 465.2720 -1230.7532 1460.3640 #Cp3-Cph1 bond_coeff 21 1.3838 465.2720 -1230.7532 1460.3640 #Cp3-Cph3 bond_coeff 22 1.0787 421.9058 -1038.8437 1199.9151 #Cph1-Hp1 bond_coeff 23 1.0787 421.9058 -1038.8437 1199.9151 #Cph2-Hp2 bond_coeff 24 1.0787 421.9058 -1038.8437 1199.9151 #Cph3-Hp3 angle_style hybrid harmonic quartic angle_coeff 1 quartic 109.77 37.4530 -10.6040 5.129 #Chn-Chn-Hc1 angle_coeff 2 quartic 109.77 37.4530 -10.6040 5.129 #Chn-Chn-Hc2 angle_coeff 3 quartic 110.0047 53.4431 -59.00 0.0 #Chn-Chn-N1 angle_coeff 4 quartic 110.0047 53.4431 -59.00 0.0 #Chn-Chn-N2 angle_coeff 5 quartic 110.0047 53.4431 -59.00 0.0 #Chn-Chn-N3 angle_coeff 6 quartic 110.5 57.9 -67.0001 51.7001 #Chn-N1-Cn1 angle_coeff 7 quartic 110.5 57.9 -67.0001 51.7001 #Chn-N2-Cn2 angle_coeff 8 quartic 110.5 57.9 -67.0001 51.7001 #Chn-N3-Cn3 angle_coeff 9 quartic 115.4201 37.1311 0.6510 1.320 #Cn1-Cp1-Cph1 angle_coeff 10 quartic 115.4201 37.1311 0.6510 1.320 #Cn1-Cp1-Cph2 angle_coeff 11 quartic 115.4201 37.1311 0.6510 1.320 #Cn2-Cp2-Cph2 angle_coeff 12 quartic 115.4201 37.1311 0.6510 1.320 #Cn2-Cp2-Cph3 angle_coeff 13 quartic 115.4201 37.1311 0.6510 1.320 #Cn3-Cp3-Cph1 angle_coeff 14 quartic 115.4201 37.1311 0.6510 1.320 #Cn3-Cp3-Cph3 angle_coeff 15 quartic 117.4110 31.5039 -11.1174 -10.4170 #Cp1-Cn1-Hp4 angle_coeff 16 quartic 123.67 57.00 -20.7468 38.2873 #Cp1-Cn1-N1 angle_coeff 17 quartic 119.9 62.0226 -0.9931 0.0 #Cp1-Cph1-Cp3 angle_coeff 18 quartic 117.94 35.1558 -12.4682 0.0 #Cp1-Cph1-Hp1 angle_coeff 19 quartic 119.9 62.0226 -0.9931 0.0 #Cp1-Cph2-Cp2 angle_coeff 20 quartic 117.94 35.1558 -12.4682 0.0 #Cp1-Cph2-Hp2 angle_coeff 21 quartic 117.4110 31.5039 -11.1174 -10.4170 #Cp2-Cn2-Hp5 angle_coeff 22 quartic 123.67 57.00 -20.7468 38.2873 #Cp2-Cn2-N2 angle_coeff 23 quartic 117.94 35.1558 -12.4682 0.0 #Cp2-Cph2-Hp2 angle_coeff 24 quartic 119.9 62.0226 -0.9931 0.0 #Cp2-Cph3-Cp3 angle_coeff 25 quartic 117.94 35.1558 -12.4682 0.0 #Cp2-Cph3-Hp3 angle_coeff 26 quartic 117.4110 31.5039 -11.1174 -10.4170 #Cp3-Cn3-Hp6 angle_coeff 27 quartic 123.67 57.00 -20.7468 38.2873 #Cp3-Cn3-N3 angle_coeff 28 quartic 117.94 35.1558 -12.4682 0.0 #Cp3-Cph1-Hp1 angle_coeff 29 quartic 117.94 35.1558 -12.4682 0.0 #Cp3-Cph3-Hp3 angle_coeff 30 quartic 119.9 62.0226 -0.9931 0.0 #Cph1-Cp1-Cph2 angle_coeff 31 quartic 119.9 62.0226 -0.9931 0.0 #Cph1-Cp3-Cph3 angle_coeff 32 quartic 119.9 62.0226 -0.9931 0.0 #Cph2-Cp2-Cph3 angle_coeff 33 harmonic 33 107.8 #Hc1-Chn-Hc2 angle_coeff 34 quartic 109.7 36.0247 1.0032 0.0 #Hc1-Chn-N1 angle_coeff 35 quartic 109.7 36.0247 1.0032 0.0 #Hc1-Chn-N2 angle_coeff 36 quartic 109.7 36.0247 1.0032 0.0 #Hc1-Chn-N3 angle_coeff 37 quartic 109.7 36.0247 1.0032 0.0 #Hc2-Chn-N1 angle_coeff 38 quartic 109.7 36.0247 1.0032 0.0 #Hc2-Chn-N2 angle_coeff 39 quartic 109.7 36.0247 1.0032 0.0 #Hc2-Chn-N3 angle_coeff 40 quartic 122 34.0 -9.0 -15.0 #Hp4-Cn1-N1 angle_coeff 41 quartic 122 34.0 -9.0 -15.0 #Hp5-Cn2-N2 angle_coeff 42 quartic 122 34.0 -9.0 -15.0 #Hp6-Cn3-N3 dihedral_style class2 dihedral_coeff 1 0.40 131 0.02 131 0.1 131 #Chn-Chn-N1-Cn1 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 0.40 80 0.02 80 0.1 80 #Chn-Chn-N2-Cn2 dihedral_coeff 3 0.40 148 0.02 148 0.1 148 #Chn-Chn-N3-Cn3 dihedral_coeff 4 -1.50 180 1.6536 180 0.485 180 #Cn1-Cp1-Cph1-Cp3 dihedral_coeff 5 3.50 0 1.2536 0 0.0 0 #Cn1-Cp1-Cph1-Hp1 dihedral_coeff 6 -1.50 180 1.6536 180 0.485 180 #Cn1-Cp1-Cph2-Cp2 dihedral_coeff 7 3.50 0 1.2536 0 0.0 0 #Cn1-Cp1-Cph2-Hp2 dihedral_coeff 8 -1.50 180 1.6536 180 0.485 180 #Cn2-Cp2-Cph2-Cp1 dihedral_coeff 9 3.50 0 1.2536 0 0.0 0 #Cn2-Cp2-Cph2-Hp2 dihedral_coeff 10 -1.50 180 1.6536 180 0.485 180 #Cn2-Cp2-Cph3-Cp3 dihedral_coeff 11 3.50 0 1.2536 0 0.0 0 #Cn2-Cp2-Cph3-Hp3 dihedral_coeff 12 -1.50 180 1.6536 180 0.485 180 #Cn3-Cp3-Cph1-Cp1 dihedral_coeff 13 3.50 0 1.2536 0 0.0 0 #Cn3-Cp3-Cph1-Hp1 dihedral_coeff 14 -1.50 180 1.6536 180 0.485 180 #Cn3-Cp3-Cph3-Cp2 dihedral_coeff 15 3.50 0 1.2536 0 0.0 0 #Cn3-Cp3-Cph3-Hp3 dihedral_coeff 16 -0.50 0 3.95 0 -0.4000 0 #Cp1-Cn1-N1-Chn dihedral_coeff 17 -0.50 180 3.95 180 -0.4000 180 #Cp2-Cn2-N2-Chn dihedral_coeff 18 -0.50 180 3.95 180 -0.4000 180 #Cp3-Cn3-N3-Chn dihedral_coeff 19 4.18335 0 2.0966 0 0.0 0 #Cph1-Cp1-Cph2-Cp2 dihedral_coeff 20 -3.50 180 1.03305 180 0.0 180 #Cph1-Cp1-Cph2-Hp2 dihedral_coeff 21 4.18335 0 2.0966 0 0.0 0 #Cph1-Cp3-Cph3-Cp2 dihedral_coeff 22 -3.50 180 1.03305 180 0.0 180 #Cph1-Cp3-Cph3-Hp3 dihedral_coeff 23 4.18335 0 2.0966 0 0.0 0 #Cph2-Cp1-Cph1-Cp3 dihedral_coeff 24 -3.50 180 1.03305 180 0.0 180 #Cph2-Cp1-Cph1-Hp1 dihedral_coeff 25 4.18335 0 2.0966 0 0.0 0 #Cph2-Cp2-Cph3-Cp3 dihedral_coeff 26 -3.50 180 1.03305 180 0.0 180 #Cph2-Cp2-Cph3-Hp3 dihedral_coeff 27 4.18335 0 2.0966 0 0.0 0 #Cph3-Cp2-Cph2-Cp1 dihedral_coeff 28 -3.50 180 1.03305 180 0.0 180 #Cph3-Cp2-Cph2-Hp2 dihedral_coeff 29 4.18335 0 2.0966 0 0.0 0 #Cph3-Cp3-Cph1-Cp1 dihedral_coeff 30 -3.50 180 1.03305 180 0.0 180 #Cph3-Cp3-Cph1-Hp1 dihedral_coeff 31 -0.2216 71 -0.13085 71 -0.06415 71 #Hc1-Chn-Chn-Hc1 dihedral_coeff 32 -0.2216 70 -0.13085 70 -0.06415 70 #Hc1-Chn-Chn-Hc2 dihedral_coeff 33 -0.0114 54 0.0140 54 -0.09315 54 #Hc1-Chn-Chn-N1 dihedral_coeff 34 -0.0114 170 0.0140 170 -0.09315 170 #Hc1-Chn-Chn-N2 dihedral_coeff 35 -0.0114 165 0.0140 165 -0.09315 165 #Hc1-Chn-Chn-N3 dihedral_coeff 36 0.715 88 -0.56 88 0.43145 88 #Hc1-Chn-N1-Cn1 dihedral_coeff 37 0.715 180 -0.56 180 0.43145 180 #Hc1-Chn-N2-Cn2 dihedral_coeff 38 0.715 80 -0.56 80 0.43145 80 #Hc1-Chn-N3-Cn3 dihedral_coeff 39 -0.2216 180 -0.13085 180 -0.06415 180 #Hc2-Chn-Chn-Hc2 dihedral_coeff 40 -0.0114 180 0.0140 180 -0.09315 180 #Hc2-Chn-Chn-N1 dihedral_coeff 41 -0.0114 180 0.0140 180 -0.09315 180 #Hc2-Chn-Chn-N2 dihedral_coeff 42 -0.0114 180 0.0140 180 -0.09315 180 #Hc2-Chn-Chn-N3 dihedral_coeff 43 0.715 80 -0.56 80 0.43145 80 #Hc2-Chn-N1-Cn1 dihedral_coeff 44 0.715 80 -0.56 80 0.43145 80 #Hc2-Chn-N2-Cn2 dihedral_coeff 45 0.715 80 -0.56 80 0.43145 80 #Hc2-Chn-N3-Cn3 dihedral_coeff 46 0.50 180 0.55485 180 0.0 180 #Hp4-Cn1-Cp1-Cph1 dihedral_coeff 47 0.50 0 0.55485 0 0.0 0 #Hp4-Cn1-Cp1-Cph2 dihedral_coeff 48 1.50 0 2.75 0 0.2 0 #Hp4-Cn1-N1-Chn dihedral_coeff 49 0.50 0 0.55485 0 0.0 0 #Hp5-Cn2-Cp2-Cph2 dihedral_coeff 50 0.50 180 0.55485 180 0.0 180 #Hp5-Cn2-Cp2-Cph3 dihedral_coeff 51 1.50 0 2.75 0 0.2 0 #Hp5-Cn2-N2-Chn dihedral_coeff 52 0.50 180 0.55485 180 0.0 180 #Hp6-Cn3-Cp3-Cph1 dihedral_coeff 53 0.50 180 0.55485 180 0.0 180 #Hp6-Cn3-Cp3-Cph3 dihedral_coeff 54 1.50 0 2.75 0 0.2 0 #Hp6-Cn3-N3-Chn dihedral_coeff 55 0.25355 52 0.11745 52 -0.11745 52 #N1-Chn-Chn-N2 dihedral_coeff 56 0.0 0 0.50 0 0.0 0 #N1-Cn1-Cp1-Cph1 dihedral_coeff 57 0.0 180 0.50 180 0.0 180 #N1-Cn1-Cp1-Cph2 dihedral_coeff 58 0.0 180 0.50 180 0.0 180 #N2-Cn2-Cp2-Cph2 dihedral_coeff 59 0.0 0 0.50 0 0.0 0 #N2-Cn2-Cp2-Cph3 dihedral_coeff 60 0.25355 72 0.11745 72 -0.11745 72 #N3-Chn-Chn-N3 dihedral_coeff 61 0.0 0 0.50 0 0.0 0 #N3-Cn3-Cp3-Cph1 dihedral_coeff 62 0.0 180 0.50 180 0.0 180 #N3-Cn3-Cp3-Cph3 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