; created by fftool [ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 3 yes 0.5 0.5 [ atomtypes ] ; name at.nr mass charge ptype sigma epsilon CBT 6 12.0110 0.3500 A 3.50000e-01 2.76140e-01 F1 9 18.9980 -0.1600 A 3.11800e-01 2.55400e-01 SBT 16 32.0660 1.0200 A 3.55000e-01 1.04600e+00 NBT 7 14.0000 -0.6600 A 3.25000e-01 7.11280e-01 OBT 8 15.9990 -0.5300 A 3.15000e-01 8.37360e-01 NAP 7 14.0070 0.1500 A 3.25000e-01 7.11280e-01 CAPO 6 12.0110 0.0000 A 3.55000e-01 2.92880e-01 CAPM 6 12.0110 -0.0700 A 3.55000e-01 2.92880e-01 CAPP 6 12.0110 0.0200 A 3.55000e-01 2.92880e-01 C1 6 12.0110 -0.1700 A 3.50000e-01 2.76140e-01 HAP 1 1.0080 0.1500 A 2.42000e-01 1.25520e-01 C2 6 12.0110 0.0100 A 3.50000e-01 2.76140e-01 H1 1 1.0080 0.1300 A 2.50000e-01 1.25520e-01 CS 6 12.0110 -0.1200 A 3.50000e-01 2.76140e-01 HC 1 1.0080 0.0600 A 2.50000e-01 1.25520e-01 CT 6 12.0110 -0.1800 A 3.50000e-01 2.76140e-01 [ moleculetype ] ; name nrexcl tf2N- 3 [ atoms ] ; nr type resnr residu atom cgnr charge 1 CBT 1 tf2 CBT 1 0.3500 2 F1 1 tf2 F1 1 -0.1600 3 F1 1 tf2 F1 1 -0.1600 4 F1 1 tf2 F1 1 -0.1600 5 SBT 1 tf2 SBT 1 1.0200 6 NBT 1 tf2 NBT 1 -0.6600 7 OBT 1 tf2 OBT 1 -0.5300 8 OBT 1 tf2 OBT 1 -0.5300 9 SBT 1 tf2 SBT 1 1.0200 10 OBT 1 tf2 OBT 1 -0.5300 11 OBT 1 tf2 OBT 1 -0.5300 12 CBT 1 tf2 CBT 1 0.3500 13 F1 1 tf2 F1 1 -0.1600 14 F1 1 tf2 F1 1 -0.1600 15 F1 1 tf2 F1 1 -0.1600 [ bonds ] ; ai aj func b0 kb 2 1 1 0.13230 369800.0 3 1 1 0.13230 369800.0 4 1 1 0.13230 369800.0 5 1 1 0.18180 195000.0 6 5 1 0.15700 313700.0 7 5 1 0.14370 533100.0 8 5 1 0.14370 533100.0 9 6 1 0.15700 313700.0 10 9 1 0.14370 533100.0 11 9 1 0.14370 533100.0 12 9 1 0.18180 195000.0 13 12 1 0.13230 369800.0 14 12 1 0.13230 369800.0 15 12 1 0.13230 369800.0 [ constraints ] ; ai aj func b0 [ angles ] ; ai aj ak func th0 cth 2 1 3 1 107.100 781.000 2 1 4 1 107.100 781.000 2 1 5 1 111.700 694.000 3 1 4 1 107.100 781.000 3 1 5 1 111.700 694.000 4 1 5 1 111.700 694.000 1 5 6 1 103.500 764.000 1 5 7 1 102.600 870.000 1 5 8 1 102.600 870.000 6 5 7 1 113.600 789.000 6 5 8 1 113.600 789.000 7 5 8 1 118.500 969.000 5 6 9 1 125.600 671.000 6 9 10 1 113.600 789.000 6 9 11 1 113.600 789.000 6 9 12 1 103.500 764.000 10 9 11 1 118.500 969.000 10 9 12 1 102.600 870.000 11 9 12 1 102.600 870.000 9 12 13 1 111.700 694.000 9 12 14 1 111.700 694.000 9 12 15 1 111.700 694.000 13 12 14 1 107.100 781.000 13 12 15 1 107.100 781.000 14 12 15 1 107.100 781.000 [ dihedrals ] ; ai aj ak al func coefficients 6 5 1 2 5 0.00000 0.00000 1.32200 0.00000 6 5 1 3 5 0.00000 0.00000 1.32200 0.00000 6 5 1 4 5 0.00000 0.00000 1.32200 0.00000 7 5 1 2 5 0.00000 0.00000 1.45100 0.00000 7 5 1 3 5 0.00000 0.00000 1.45100 0.00000 7 5 1 4 5 0.00000 0.00000 1.45100 0.00000 8 5 1 2 5 0.00000 0.00000 1.45100 0.00000 8 5 1 3 5 0.00000 0.00000 1.45100 0.00000 8 5 1 4 5 0.00000 0.00000 1.45100 0.00000 9 6 5 1 5 32.77300 -10.42000 -3.19500 0.00000 9 6 5 7 5 0.00000 0.00000 -0.01500 0.00000 9 6 5 8 5 0.00000 0.00000 -0.01500 0.00000 10 9 6 5 5 0.00000 0.00000 -0.01500 0.00000 11 9 6 5 5 0.00000 0.00000 -0.01500 0.00000 12 9 6 5 5 32.77300 -10.42000 -3.19500 0.00000 13 12 9 6 5 0.00000 0.00000 1.32200 0.00000 13 12 9 10 5 0.00000 0.00000 1.45100 0.00000 13 12 9 11 5 0.00000 0.00000 1.45100 0.00000 14 12 9 6 5 0.00000 0.00000 1.32200 0.00000 14 12 9 10 5 0.00000 0.00000 1.45100 0.00000 14 12 9 11 5 0.00000 0.00000 1.45100 0.00000 15 12 9 6 5 0.00000 0.00000 1.32200 0.00000 15 12 9 10 5 0.00000 0.00000 1.45100 0.00000 15 12 9 11 5 0.00000 0.00000 1.45100 0.00000 [ pairs ] ; ai aj func 6 2 1 6 3 1 6 4 1 7 2 1 7 3 1 7 4 1 8 2 1 8 3 1 8 4 1 9 1 1 9 7 1 9 8 1 10 5 1 11 5 1 12 5 1 13 6 1 13 10 1 13 11 1 14 6 1 14 10 1 14 11 1 15 6 1 15 10 1 15 11 1 [ moleculetype ] ; name nrexcl bpyri+ 3 [ atoms ] ; nr type resnr residu atom cgnr charge 1 NAP 1 bpy NAP 1 0.1500 2 CAPO 1 bpy CAPO 1 0.0000 3 CAPM 1 bpy CAPM 1 -0.0700 4 CAPP 1 bpy CAPP 1 0.0200 5 CAPM 1 bpy CAPM 1 -0.0700 6 CAPO 1 bpy CAPO 1 0.0000 7 C1 1 bpy C1 1 -0.1700 8 HAP 1 bpy HAP 1 0.1500 9 HAP 1 bpy HAP 1 0.1500 10 HAP 1 bpy HAP 1 0.1500 11 HAP 1 bpy HAP 1 0.1500 12 HAP 1 bpy HAP 1 0.1500 13 C2 1 bpy C2 1 0.0100 14 H1 1 bpy H1 1 0.1300 15 H1 1 bpy H1 1 0.1300 16 CS 1 bpy CS 1 -0.1200 17 HC 1 bpy HC 1 0.0600 18 HC 1 bpy HC 1 0.0600 19 CT 1 bpy CT 1 -0.1800 20 HC 1 bpy HC 1 0.0600 21 HC 1 bpy HC 1 0.0600 22 HC 1 bpy HC 1 0.0600 23 HC 1 bpy HC 1 0.0600 24 HC 1 bpy HC 1 0.0600 [ bonds ] ; ai aj func b0 kb 2 1 1 0.13400 404200.0 3 2 1 0.14000 392460.0 4 3 1 0.14000 392460.0 5 4 1 0.14000 392460.0 6 5 1 0.14000 392460.0 7 1 1 0.14660 282000.0 13 7 1 0.15290 224200.0 16 13 1 0.15290 224200.0 19 16 1 0.15290 224200.0 6 1 1 0.13400 404200.0 [ constraints ] ; ai aj func b0 8 2 1 0.10800 9 3 1 0.10800 10 4 1 0.10800 11 5 1 0.10800 12 6 1 0.10800 14 7 1 0.10900 15 7 1 0.10900 17 13 1 0.10900 18 13 1 0.10900 20 16 1 0.10900 21 16 1 0.10900 22 19 1 0.10900 23 19 1 0.10900 24 19 1 0.10900 [ angles ] ; ai aj ak func th0 cth 2 1 7 1 119.800 585.800 2 1 6 1 120.400 585.800 7 1 6 1 119.800 585.800 1 2 3 1 120.000 585.800 1 2 8 1 120.000 292.900 3 2 8 1 120.000 292.900 2 3 4 1 120.000 527.200 2 3 9 1 120.000 292.900 4 3 9 1 120.000 292.900 3 4 5 1 120.000 527.200 3 4 10 1 120.000 292.900 5 4 10 1 120.000 292.900 4 5 6 1 120.000 527.200 4 5 11 1 120.000 292.900 6 5 11 1 120.000 292.900 5 6 12 1 120.000 292.900 5 6 1 1 120.000 585.800 12 6 1 1 120.000 292.900 1 7 13 1 112.700 488.300 1 7 14 1 110.700 313.800 1 7 15 1 110.700 313.800 13 7 14 1 110.700 313.800 13 7 15 1 110.700 313.800 14 7 15 1 107.800 276.100 7 13 16 1 112.700 488.300 7 13 17 1 110.700 313.800 7 13 18 1 110.700 313.800 16 13 17 1 110.700 313.800 16 13 18 1 110.700 313.800 17 13 18 1 107.800 276.100 13 16 19 1 112.700 488.300 13 16 20 1 110.700 313.800 13 16 21 1 110.700 313.800 19 16 20 1 110.700 313.800 19 16 21 1 110.700 313.800 20 16 21 1 107.800 276.100 16 19 22 1 110.700 313.800 16 19 23 1 110.700 313.800 16 19 24 1 110.700 313.800 22 19 23 1 107.800 276.100 22 19 24 1 107.800 276.100 23 19 24 1 107.800 276.100 [ dihedrals ] ; ai aj ak al func coefficients 3 2 1 7 5 0.00000 12.55200 0.00000 0.00000 3 2 1 6 5 0.00000 12.55200 0.00000 0.00000 8 2 1 7 5 0.00000 12.55200 0.00000 0.00000 8 2 1 6 5 0.00000 12.55200 0.00000 0.00000 4 3 2 1 5 0.00000 30.33400 0.00000 0.00000 4 3 2 8 5 0.00000 30.33400 0.00000 0.00000 9 3 2 1 5 0.00000 30.33400 0.00000 0.00000 9 3 2 8 5 0.00000 30.33400 0.00000 0.00000 5 4 3 2 5 0.00000 30.33400 0.00000 0.00000 5 4 3 9 5 0.00000 30.33400 0.00000 0.00000 10 4 3 2 5 0.00000 30.33400 0.00000 0.00000 10 4 3 9 5 0.00000 30.33400 0.00000 0.00000 6 5 4 3 5 0.00000 30.33400 0.00000 0.00000 6 5 4 10 5 0.00000 30.33400 0.00000 0.00000 11 5 4 3 5 0.00000 30.33400 0.00000 0.00000 11 5 4 10 5 0.00000 30.33400 0.00000 0.00000 12 6 5 4 5 0.00000 30.33400 0.00000 0.00000 12 6 5 11 5 0.00000 30.33400 0.00000 0.00000 1 6 5 4 5 0.00000 30.33400 0.00000 0.00000 1 6 5 11 5 0.00000 30.33400 0.00000 0.00000 13 7 1 2 5 0.00000 1.09200 0.00000 0.79300 13 7 1 6 5 0.00000 1.09200 0.00000 0.79300 14 7 1 2 5 0.00000 0.00000 0.00000 0.00000 14 7 1 6 5 0.00000 0.00000 0.00000 0.00000 15 7 1 2 5 0.00000 0.00000 0.00000 0.00000 15 7 1 6 5 0.00000 0.00000 0.00000 0.00000 16 13 7 1 5 -7.47970 3.16420 -1.20260 0.00000 16 13 7 14 5 0.00000 0.00000 1.25520 0.00000 16 13 7 15 5 0.00000 0.00000 1.25520 0.00000 17 13 7 1 5 0.00000 0.00000 0.36700 0.00000 17 13 7 14 5 0.00000 0.00000 1.25520 0.00000 17 13 7 15 5 0.00000 0.00000 1.25520 0.00000 18 13 7 1 5 0.00000 0.00000 0.36700 0.00000 18 13 7 14 5 0.00000 0.00000 1.25520 0.00000 18 13 7 15 5 0.00000 0.00000 1.25520 0.00000 19 16 13 7 5 5.43920 -0.20920 0.83680 0.00000 19 16 13 17 5 0.00000 0.00000 1.25520 0.00000 19 16 13 18 5 0.00000 0.00000 1.25520 0.00000 20 16 13 7 5 0.00000 0.00000 1.25520 0.00000 20 16 13 17 5 0.00000 0.00000 1.25520 0.00000 20 16 13 18 5 0.00000 0.00000 1.25520 0.00000 21 16 13 7 5 0.00000 0.00000 1.25520 0.00000 21 16 13 17 5 0.00000 0.00000 1.25520 0.00000 21 16 13 18 5 0.00000 0.00000 1.25520 0.00000 22 19 16 13 5 0.00000 0.00000 1.25520 0.00000 22 19 16 20 5 0.00000 0.00000 1.25520 0.00000 22 19 16 21 5 0.00000 0.00000 1.25520 0.00000 23 19 16 13 5 0.00000 0.00000 1.25520 0.00000 23 19 16 20 5 0.00000 0.00000 1.25520 0.00000 23 19 16 21 5 0.00000 0.00000 1.25520 0.00000 24 19 16 13 5 0.00000 0.00000 1.25520 0.00000 24 19 16 20 5 0.00000 0.00000 1.25520 0.00000 24 19 16 21 5 0.00000 0.00000 1.25520 0.00000 5 6 1 2 5 0.00000 12.55200 0.00000 0.00000 5 6 1 7 5 0.00000 12.55200 0.00000 0.00000 12 6 1 2 5 0.00000 12.55200 0.00000 0.00000 12 6 1 7 5 0.00000 12.55200 0.00000 0.00000 2 6 1 7 5 0.00000 9.20480 0.00000 0.00000 3 1 2 8 5 0.00000 9.20480 0.00000 0.00000 2 4 3 9 5 0.00000 9.20480 0.00000 0.00000 3 5 4 10 5 0.00000 9.20480 0.00000 0.00000 4 6 5 11 5 0.00000 9.20480 0.00000 0.00000 5 1 6 12 5 0.00000 9.20480 0.00000 0.00000 [ pairs ] ; ai aj func 3 7 1 3 6 1 8 7 1 8 6 1 4 1 1 4 8 1 9 1 1 9 8 1 5 2 1 5 9 1 10 2 1 10 9 1 6 10 1 11 3 1 11 10 1 12 4 1 12 11 1 1 11 1 13 2 1 13 6 1 14 2 1 14 6 1 15 2 1 15 6 1 16 1 1 16 14 1 16 15 1 17 1 1 17 14 1 17 15 1 18 1 1 18 14 1 18 15 1 19 7 1 19 17 1 19 18 1 20 7 1 20 17 1 20 18 1 21 7 1 21 17 1 21 18 1 22 13 1 22 20 1 22 21 1 23 13 1 23 20 1 23 21 1 24 13 1 24 20 1 24 21 1 5 7 1 12 2 1 12 7 1 [ system ] simbox [ molecules ] tf2N- 100 bpyri+ 100