TITLE File : 54a7_ATB.ifp #### References for ATB 1. Malde AK, Zuo L, Breeze M, Stroet M, Poger D, Nair PC, Oostenbrink C, Mark AE. An Automated force field Topology Builder (ATB) and repository: version 1.0. Journal of Chemical Theory and Computation, 2011, 7(12), 4026-4037. DOI: 10.1021/ct200196m 2. Stroet M, Caron B, Visscher K, Geerke D, Malde AK, Mark AE. Automated Topology Builder version 3.0: Prediction of solvation free enthalpies in water and hexane. Journal of Chemical Theory and Computation, 2018, DOI:10.1021/acs.jctc.8b00768 #### References for GROMOS 54A7 force field parameters 1. Schmid N, Eichenberger AP, Choutko A, Riniker S, Winger M, Mark AE and van Gunsteren WF. Definition and testing of the GROMOS force-field versions 54A7 and 54B7. European Biophysics Journal, 2011, 40, 843-856. DOI: 10.1007/s00249-011-0700-9 #### ATB modifications to GROMOS 54A7 force field 1. Additional bond and angle parameters, derived from the Hessian of a range of molecules optimised at B3LYP/6-31G* level of theory in PCM solvent water, have been added. New bond and angle parameters are introduced when matching to the existing parameters within a pre-defined criteria fails. 2. Torsional dihedral type 46 with phase shift 180, multiplicity 3 and force constant 1.0 kJ/mol added # ICP(H)[N] CP[N] PD[N] NP[N] 46 1.000 180.0 3 3. Additional Lennard-Jones atom types have been added where parameter refinement has been performed. 4. Polar hydrogen atom in GROMOS force field is represented by a point charge (no van der Waals, type 21). A special polar Hydrogen (HS14) type is added to the force field to prevent collapse of positively charged H onto a negatively charged atom at 4th position. Type 59 HS14: Special polar H atom parameters END FORCEFIELD 54A7 END MASSATOMTYPECODE # NRMATY NMATY 24 126 # Table 2.4.1 # GROMOS mass atom type codes, masses and names # # mass atom type code # mass # mass atom name # # # N ATMAS ATMASN 1 1.008 H 3 13.019 CH1 4 14.027 CH2 5 15.035 CH3 6 16.043 CH4 10 10.811 B 12 12.011 C 14 14.0067 N 16 15.9994 O 19 18.9984 F 23 22.9898 NA 24 24.305 MG 28 28.08 SI 31 30.9738 P 32 32.06 S 35 35.453 CL 39 39.948 AR 40 40.08 CA 56 55.847 FE 63 63.546 CU 65 65.37 ZN 79 78.96 SE 80 79.904 BR 126 126.90447 I END BONDSTRETCHTYPECODE # NRBTY NBTY 252 252 # GROMOS bond-stretching parameters # # # Bond type code # Quartic bond-stretch force constant # Harmonic bond-stretch force constant # Ideal bond length # Examples of usage in terms of non-bonded atom types # # # ICB(H)[N] CB[N] HB[N] B0[N] # 1 1.5700000e+07 3.1400000e+05 1.0000000e-01 # H - OA 750 # 2 1.8700000e+07 3.7400000e+05 1.0000000e-01 # H - N (all) 895 # 3 1.2300000e+07 2.9227260e+05 1.0900000e-01 # HC - C 700 # 4 3.7000000e+07 9.2825600e+05 1.1200000e-01 # C - O (CO in heme) 2220 # 5 1.6600000e+07 5.0228280e+05 1.2300000e-01 # C - O 1200 # 6 1.3400000e+07 4.1875000e+05 1.2500000e-01 # C - OM 1000 # 7 1.2000000e+07 4.1817600e+05 1.3200000e-01 # CR1 - NR (6-ring) 1000 # 8 8.8700000e+06 3.1380286e+05 1.3300000e-01 # H - S 750 # 9 1.0600000e+07 3.7500680e+05 1.3300000e-01 # C - NT, NL 900 # 10 1.1800000e+07 4.1746040e+05 1.3300000e-01 # C, CR1 - N, NR, CR1, C (peptide, 5-ring) 1000 # 11 1.0500000e+07 3.7707600e+05 1.3400000e-01 # C - N, NZ, NE 900 # 12 1.1700000e+07 4.2017040e+05 1.3400000e-01 # C - NR (no H) (6-ring) 1000 # 13 1.0200000e+07 3.7731840e+05 1.3600000e-01 # C - OA 900 # 14 1.1000000e+07 4.1896800e+05 1.3800000e-01 # C - NR (heme) 1000 # 15 8.6600000e+06 3.3463972e+05 1.3900000e-01 # CH2 - C, CR1 (6-ring) 800 # 16 1.0800000e+07 4.1733360e+05 1.3900000e-01 # C, CR1 - CH2, C, CR1 (6-ring) 1000 # 17 8.5400000e+06 3.3476800e+05 1.4000000e-01 # C, CR1, CH2 - NR (6-ring) 800 # 18 8.1800000e+06 3.3454564e+05 1.4300000e-01 # CHn - OA 800 # 19 9.2100000e+06 3.7667058e+05 1.4300000e-01 # CHn - OM 900 # 20 6.1000000e+06 2.5122545e+05 1.4350000e-01 # CHn - OA (sugar) 600 # 21 8.7100000e+06 3.7642878e+05 1.4700000e-01 # CHn - N, NT, NL, NZ, NE 900 # 22 5.7300000e+06 2.5101984e+05 1.4800000e-01 # CHn - NR (5-ring) 600 # 23 7.6400000e+06 3.3469312e+05 1.4800000e-01 # CHn - NR (6-ring) 800 # 24 8.6000000e+06 3.7674880e+05 1.4800000e-01 # O, OM - P 900 # 25 8.3700000e+06 3.7665000e+05 1.5000000e-01 # O - S 900 # 26 5.4300000e+06 2.5090944e+05 1.5200000e-01 # CHn - CHn (sugar) 600 # 27 7.1500000e+06 3.3474870e+05 1.5300000e-01 # C, CHn - C, CHn 800 # 28 4.8400000e+06 2.5091528e+05 1.6100000e-01 # OA - P 600 # 29 4.7200000e+06 2.5081136e+05 1.6300000e-01 # OA - SI 600 # 30 2.7200000e+06 1.7236096e+05 1.7800000e-01 # FE - C (Heme) # 31 5.9400000e+06 3.7640592e+05 1.7800000e-01 # CH3 - S 900 # 32 5.6200000e+06 3.7641636e+05 1.8300000e-01 # CH2 - S 900 # 33 3.5900000e+06 2.5107742e+05 1.8700000e-01 # CH1 - SI 600 # 34 6.4000000e+05 5.0181120e+04 1.9800000e-01 # NR - FE 120 # 35 6.2800000e+05 5.0240000e+04 2.0000000e-01 # NR (heme) - FE 120 # 36 5.0300000e+06 4.1865696e+05 2.0400000e-01 # S - S 1000 # 37 5.4000000e+05 5.2748280e+04 2.2100000e-01 # NR - FE 126 # 38 2.3200000e+07 4.6400000e+05 1.0000000e-01 # HWat - OWat 1110 # 39 1.2100000e+07 2.9282000e+05 1.1000000e-01 # HChl - CChl 700 # 40 8.1200000e+06 5.0190759e+05 1.7580000e-01 # CChl - CLChl 1200 # 41 8.0400000e+06 3.7641672e+05 1.5300000e-01 # ODmso - SDmso 900 # 42 4.9500000e+06 3.7182472e+05 1.9379900e-01 # SDmso - CDmso 890 # 43 8.1000000e+06 5.0181120e+05 1.7600000e-01 # CCl4 - CLCl4 1200 # 44 1.3100000e+07 4.1925895e+05 1.2650000e-01 # CUrea - OUrea 1000 # 45 1.0300000e+07 3.7543500e+05 1.3500000e-01 # CUrea - NUrea 900 # 46 8.7100000e+06 4.6453153e+05 1.6329900e-01 # HWat - HWat 1110 # 47 2.6800000e+06 2.9308843e+05 2.3383900e-01 # HChl - CLChl 700 # 48 2.9800000e+06 5.0221475e+05 2.9028300e-01 # CLChl - CLChl 1200 # 49 2.3900000e+06 3.7311559e+05 2.7938800e-01 # ODmso - CDmso 890 # 50 2.1900000e+06 3.7138473e+05 2.9118900e-01 # CDmso - CDmso 890 # 51 3.9700000e+06 3.4252596e+05 2.0770000e-01 # HMet - CMet 820 # 52 3.0400000e+06 5.0222492e+05 2.8740700e-01 # CLCl4 - CLCl4 1200 # 53 3.0578512e+06 7.4000000e+04 1.1000000e-01 54 6.9411626e+05 4.7000000e+04 1.8400000e-01 55 2.1076365e+07 4.3000000e+05 1.0100000e-01 56 6.5389065e+06 2.6000000e+05 1.4100000e-01 57 1.7781622e+07 3.7000000e+05 1.0200000e-01 58 4.6913117e+06 2.0000000e+05 1.4600000e-01 59 1.2919897e+07 4.3000000e+05 1.2900000e-01 60 1.9581195e+07 3.7000000e+05 9.7200000e-02 61 2.2843322e+07 6.8000000e+05 1.2200000e-01 62 1.3101317e+07 3.9000000e+05 1.2200000e-01 63 4.2165627e+06 2.0000000e+05 1.5400000e-01 64 3.0818540e+06 1.5000000e+05 1.5600000e-01 65 4.0057345e+06 1.9000000e+05 1.5400000e-01 66 1.4365961e+06 8.9000000e+04 1.7600000e-01 67 1.9257029e+06 1.1000000e+05 1.6900000e-01 68 2.7755102e+06 1.7000000e+05 1.7500000e-01 69 3.7279067e+06 1.7000000e+05 1.5100000e-01 70 2.4341758e+06 1.2000000e+05 1.5700000e-01 71 7.9546816e+06 1.5000000e+05 9.7100000e-02 72 3.5555556e+06 1.6000000e+05 1.5000000e-01 73 5.2318668e+06 2.2000000e+05 1.4500000e-01 74 9.9549861e+06 4.6000000e+05 1.5200000e-01 75 3.2990857e+06 7.0000000e+04 1.0300000e-01 76 2.6423570e+06 1.6000000e+05 1.7400000e-01 77 2.7041644e+06 1.6000000e+05 1.7200000e-01 78 3.5321237e+06 1.9000000e+05 1.6400000e-01 79 3.0477966e+06 1.7000000e+05 1.6700000e-01 80 2.9031790e+06 1.6000000e+05 1.6600000e-01 81 3.3057851e+06 1.8000000e+05 1.6500000e-01 82 1.2528407e+07 4.3000000e+05 1.3100000e-01 83 6.3719243e+06 1.3000000e+05 1.0100000e-01 84 4.1992105e+05 3.0000000e+04 1.8900000e-01 85 1.1409702e+06 8.5000000e+04 1.9300000e-01 86 3.5142734e+06 1.3000000e+05 1.3600000e-01 87 2.1847009e+06 1.4000000e+05 1.7900000e-01 88 2.6337449e+06 9.6000000e+04 1.3500000e-01 89 3.3642151e+06 1.3000000e+05 1.3900000e-01 90 4.4633480e+06 1.7000000e+05 1.3800000e-01 91 9.8314272e+06 1.9000000e+05 9.8300000e-02 92 3.8461538e+06 1.3000000e+05 1.3000000e-01 93 1.5003429e+07 3.5000000e+05 1.0800000e-01 94 1.8005540e+06 1.3000000e+05 1.9000000e-01 95 4.0873960e+07 1.1000000e+06 1.1600000e-01 96 1.8518519e+06 1.2000000e+05 1.8000000e-01 97 3.2235668e+06 1.3000000e+05 1.4200000e-01 98 2.0655694e+07 4.0000000e+05 9.8400000e-02 99 4.2866941e+06 1.0000000e+05 1.0800000e-01 100 1.3705765e+06 1.0000000e+05 1.9100000e-01 101 1.6495428e+07 3.5000000e+05 1.0300000e-01 102 1.3427734e+07 4.4000000e+05 1.2800000e-01 103 3.6952432e+06 1.1000000e+05 1.2200000e-01 104 4.8697346e+06 1.2000000e+05 1.1100000e-01 105 3.4150673e+07 1.0000000e+06 1.2100000e-01 106 1.7032055e+07 3.9000000e+05 1.0700000e-01 107 2.7320538e+07 8.0000000e+05 1.2100000e-01 108 1.9807390e+07 5.8000000e+05 1.2100000e-01 109 1.0664719e+06 7.3000000e+04 1.8500000e-01 110 1.3391770e+07 3.3000000e+05 1.1100000e-01 111 1.0530894e+06 9.2000000e+04 2.0900000e-01 112 1.6604275e+06 1.1000000e+05 1.8200000e-01 113 1.0802791e+06 8.3000000e+04 1.9600000e-01 114 6.7926928e+05 4.7000000e+04 1.8600000e-01 115 4.7810942e+06 1.4000000e+05 1.2100000e-01 116 4.2724609e+06 1.4000000e+05 1.2800000e-01 117 2.0519134e+06 1.2000000e+05 1.7100000e-01 118 2.1484375e+06 1.1000000e+05 1.6000000e-01 119 1.2977256e+07 3.8000000e+05 1.2100000e-01 120 6.7512827e+05 3.5000000e+04 1.6100000e-01 121 1.4613668e+06 1.1000000e+05 1.9400000e-01 122 2.5711008e+06 1.3000000e+05 1.5900000e-01 123 1.3605442e+06 1.2000000e+05 2.1000000e-01 124 1.1124956e+06 1.0000000e+05 2.1200000e-01 125 5.2899557e+05 4.8000000e+04 2.1300000e-01 126 5.3539934e+06 1.7000000e+05 1.2600000e-01 127 3.8473376e+07 1.0000000e+06 1.1400000e-01 128 5.2878578e+06 1.6000000e+05 1.2300000e-01 129 1.9526627e+07 6.6000000e+05 1.3000000e-01 130 5.8271662e+06 2.0000000e+05 1.3100000e-01 131 6.0073049e+05 5.0000000e+04 2.0400000e-01 132 1.9213633e+06 6.9000000e+04 1.3400000e-01 133 2.9550693e+07 5.2000000e+05 9.3800000e-02 134 9.6611177e+06 2.6000000e+05 1.1600000e-01 135 3.3839763e+05 2.9000000e+04 2.0700000e-01 136 1.8950654e+06 5.1000000e+04 1.1600000e-01 137 8.3590535e+05 7.8000000e+04 2.1600000e-01 138 3.6196183e+05 3.6000000e+04 2.2300000e-01 139 2.3795360e+05 2.0000000e+04 2.0500000e-01 140 2.6481181e+07 7.5000000e+05 1.1900000e-01 141 1.4114489e+07 6.1000000e+05 1.4700000e-01 142 6.6939835e+06 3.3000000e+05 1.5700000e-01 143 3.5909221e+07 1.0000000e+06 1.1800000e-01 144 6.5772541e+05 4.6000000e+04 1.8700000e-01 145 3.2507853e+07 8.9000000e+05 1.1700000e-01 146 7.0483202e+06 1.8000000e+05 1.1300000e-01 147 6.1268503e+05 5.0000000e+04 2.0200000e-01 148 6.5507905e+06 1.5000000e+05 1.0700000e-01 149 8.0794090e+06 2.1000000e+05 1.1400000e-01 150 5.7849769e+06 1.3000000e+05 1.0600000e-01 151 1.0555451e+07 4.5000000e+05 1.4600000e-01 152 2.4837461e+07 6.8000000e+05 1.1700000e-01 153 8.3288264e+05 7.7000000e+04 2.1500000e-01 154 9.2455621e+06 2.0000000e+05 1.0400000e-01 155 1.3010204e+06 5.1000000e+04 1.4000000e-01 156 4.4639234e+07 1.1000000e+06 1.1100000e-01 157 8.0128205e+06 3.9000000e+05 1.5600000e-01 158 1.4188550e+07 6.3000000e+05 1.4900000e-01 159 8.8547816e+06 4.2000000e+05 1.5400000e-01 160 3.1854573e+05 3.0000000e+04 2.1700000e-01 161 2.9109822e+05 3.0000000e+04 2.2700000e-01 162 1.3317479e+07 5.6000000e+05 1.4500000e-01 163 2.0480000e+07 6.4000000e+05 1.2500000e-01 164 2.2010044e+07 7.1000000e+05 1.2700000e-01 165 1.7464328e+07 4.7000000e+05 1.1600000e-01 166 4.6168052e+07 1.2000000e+06 1.1400000e-01 167 1.5340785e+07 4.2000000e+05 1.1700000e-01 168 1.5888708e+07 4.5000000e+05 1.1900000e-01 169 2.9624500e+07 7.7000000e+05 1.1400000e-01 170 6.1784599e+06 1.9000000e+05 1.2400000e-01 171 4.6988801e+07 1.2000000e+06 1.1300000e-01 172 4.4283842e+05 7.5000000e+04 2.9100000e-01 173 4.7831633e+05 4.8000000e+04 2.2400000e-01 174 3.1700085e+07 3.5000000e+05 7.4300000e-02 175 6.9444444e+06 2.0000000e+05 1.2000000e-01 176 8.5652710e+05 9.3000000e+04 2.3300000e-01 177 6.9155112e+05 8.1000000e+04 2.4200000e-01 178 2.0087236e+06 7.0000000e+04 1.3200000e-01 179 3.3680556e+07 9.7000000e+05 1.2000000e-01 180 3.8194444e+07 1.1000000e+06 1.2000000e-01 181 7.2103830e+06 3.6000000e+05 1.5800000e-01 182 1.0412328e+06 4.5000000e+04 1.4700000e-01 183 8.4713733e+03 1.3000000e+03 2.7700000e-01 184 4.2469136e+04 4.3000000e+03 2.2500000e-01 185 8.8376399e+05 8.4000000e+04 2.1800000e-01 186 9.0893352e+05 4.2000000e+04 1.5200000e-01 187 8.1316069e+05 7.8000000e+04 2.1900000e-01 188 5.2501826e+05 2.3000000e+04 1.4800000e-01 189 6.9875098e+07 1.6000000e+06 1.0700000e-01 190 4.5918367e+04 7.2000000e+03 2.8000000e-01 191 5.7476694e+05 7.3000000e+04 2.5200000e-01 192 3.5970761e+03 5.6000000e+02 2.7900000e-01 193 2.5267539e+07 6.8000000e+05 1.1600000e-01 194 1.0442192e+04 1.5000000e+03 2.6800000e-01 195 6.7244175e+06 3.4000000e+05 1.5900000e-01 196 3.5909221e+06 1.0000000e+05 1.1800000e-01 197 2.2475045e+05 2.9000000e+04 2.5400000e-01 198 6.1983471e+07 1.5000000e+06 1.1000000e-01 199 2.0731927e+07 6.9000000e+05 1.2900000e-01 200 2.3515184e+05 2.8000000e+04 2.4400000e-01 201 7.7478005e+05 9.0000000e+04 2.4100000e-01 202 8.4386670e+05 9.4000000e+04 2.3600000e-01 203 4.1566825e+05 1.7000000e+04 1.4300000e-01 204 1.4383261e+04 1.9000000e+03 2.5700000e-01 205 1.3112819e+05 1.6000000e+04 2.4700000e-01 206 4.3572391e+03 6.4000000e+02 2.7100000e-01 207 5.1817602e+07 1.3000000e+06 1.1200000e-01 208 2.0495868e+04 3.1000000e+03 2.7500000e-01 209 1.6158818e+07 4.2000000e+05 1.1400000e-01 210 3.6676610e+03 6.0000000e+02 2.8600000e-01 211 6.3131313e+04 8.8000000e+03 2.6400000e-01 212 8.2455101e+07 1.6000000e+06 9.8500000e-02 213 1.1743809e+04 1.6000000e+03 2.6100000e-01 214 4.5160538e+04 6.2000000e+03 2.6200000e-01 215 4.1311389e+05 5.0000000e+04 2.4600000e-01 216 2.1199616e+04 3.0000000e+03 2.6600000e-01 217 7.4340398e+03 1.1000000e+03 2.7200000e-01 218 9.2212729e+05 4.9000000e+04 1.6300000e-01 219 1.9132653e+07 4.8000000e+05 1.1200000e-01 220 2.8797562e+05 3.1000000e+04 2.3200000e-01 221 3.3757716e+05 1.4000000e+04 1.4400000e-01 222 4.8305589e+07 1.3000000e+06 1.1600000e-01 223 4.1458797e+04 6.0000000e+03 2.6900000e-01 224 6.7740843e+04 8.4000000e+03 2.4900000e-01 225 1.5833177e+04 2.7000000e+03 2.9200000e-01 226 6.5788219e+03 6.9000000e+02 2.2900000e-01 227 7.1180556e+04 8.2000000e+03 2.4000000e-01 228 7.7444854e+03 8.7000000e+02 2.3700000e-01 229 7.5200148e+03 1.3000000e+03 2.9400000e-01 230 2.8152830e+04 4.9000000e+03 2.9500000e-01 231 7.9894083e+03 1.4000000e+03 2.9600000e-01 232 8.3923340e+01 1.1000000e+01 2.5600000e-01 233 3.2796172e+04 4.4000000e+03 2.5900000e-01 234 1.1475178e+05 1.3000000e+04 2.3800000e-01 235 2.7901786e+07 7.0000000e+05 1.1200000e-01 236 1.2800000e+04 1.6000000e+03 2.5000000e-01 237 1.8903592e+04 2.0000000e+03 2.3000000e-01 238 2.2651627e+07 4.9000000e+05 1.0400000e-01 239 1.5659780e+04 2.8000000e+03 2.9900000e-01 240 7.3964497e+03 8.1000000e+02 2.3400000e-01 241 5.0673393e+03 9.0000000e+02 2.9800000e-01 242 1.2653844e+04 1.9000000e+03 2.7400000e-01 243 3.3070749e+07 8.9000000e+05 1.1600000e-01 244 1.5111111e+07 6.8000000e+05 1.5000000e-01 245 6.8190835e+03 1.1000000e+03 2.8400000e-01 246 1.6976007e+03 2.7000000e+02 2.8200000e-01 247 2.5117324e+07 7.6000000e+05 1.2300000e-01 248 1.7687075e+07 3.9000000e+05 1.0500000e-01 249 1.6878858e+04 2.8000000e+03 2.8800000e-01 250 4.3091066e+07 1.2000000e+06 1.1800000e-01 251 5.2930057e+07 1.4000000e+06 1.1500000e-01 252 3.1510107e+04 5.3000000e+03 2.9000000e-01 END BONDANGLEBENDTYPECODE # NRTTY NTTY 153 153 # GROMOS bond-angle bending parameters # # # Bond-angle type code # Non-harmonic force constant # Harmonic force constant # Ideal bond angle # Example of usage in terms of non-bonded atom types # # # ICT(H)[N] CT[N] CHT[N] (T0[N]) # 1 3.8000000e+02 1.1550101e-01 9.0000000e+01 # NR(heme) - FE - C 90 # 2 4.2000000e+02 1.2768574e-01 9.0000000e+01 # NR(heme) - FE - NR(heme) 100 # 3 4.0500000e+02 1.2177061e-01 9.6000000e+01 # H - S - CH2 95 # 4 4.7500000e+02 1.4008261e-01 1.0000000e+02 # CH2 - S - CH3 110 # 5 4.2000000e+02 1.2122177e-01 1.0300000e+02 # OA - P - OA 95 # 6 4.9000000e+02 1.4028506e-01 1.0400000e+02 # CH2 - S - S 110 # 7 4.6500000e+02 1.2788754e-01 1.0800000e+02 # NR, C, CR1(5-ring) 100 # 8 2.8500000e+02 7.6912479e-02 1.0950000e+02 # CHn - CHn - CHn, NR(6-ring) (sugar) 60 # 9 3.2000000e+02 8.6386140e-02 1.0950000e+02 # CHn, OA - CHn - OA, NR(ring) (sugar) 68 # 10 3.8000000e+02 1.0262668e-01 1.0950000e+02 # H - NL, NT - H, CHn - OA - CHn(sugar) 80 # 11 4.2500000e+02 1.1480708e-01 1.0950000e+02 # H - NL - C, CHn H - NT - CHn 90 # 12 4.5000000e+02 1.2157397e-01 1.0950000e+02 # X - OA, SI - X 95 # 13 5.2000000e+02 1.4052124e-01 1.0950000e+02 # CHn,C - CHn - C, CHn, OA, OM, N, NE 110 # 14 4.5000000e+02 1.2142334e-01 1.0960000e+02 # OM - P - OA 95 # 15 5.3000000e+02 1.4048747e-01 1.1100000e+02 # CHn - CHn - C, CHn, OA, NR, NT, NL 110 # 16 5.4500000e+02 1.4045138e-01 1.1300000e+02 # CHn - CH2 - S 110 # 17 5.0000000e+01 1.2296570e-02 1.1500000e+02 # NR(heme) - FE - NR 10 # 18 4.6000000e+02 1.1488482e-01 1.1500000e+02 # H - N - CHn 90 # 19 6.1000000e+02 1.5241650e-01 1.1500000e+02 # CHn, C - C - OA, N, NT, NL 120 # 20 4.6500000e+02 1.1421859e-01 1.1600000e+02 # H - NE - CH2 90 # 21 6.2000000e+02 1.5236094e-01 1.1600000e+02 # CH2 - N - CH1 120 # 22 6.3500000e+02 1.5336019e-01 1.1700000e+02 # CH3 - N - C, CHn - C - OM 120 # 23 3.9000000e+02 8.8910434e-02 1.2000000e+02 # H - NT, NZ, NE - C 70 # 24 4.4500000e+02 1.0147593e-01 1.2000000e+02 # H - NT, NZ - H 80 # 25 5.0500000e+02 1.1518373e-01 1.2000000e+02 # H - N - CH3, H, HC - 6-ring, H - NT - CHn 90 # 26 5.3000000e+02 1.2089532e-01 1.2000000e+02 # P, SI - OA - CHn, P 95 # 27 5.6000000e+02 1.2774922e-01 1.2000000e+02 # N, C, CR1 (6-ring, no H) 100 # 28 6.7000000e+02 1.5288018e-01 1.2000000e+02 # NZ - C - NZ, NE 120 # 29 7.8000000e+02 1.7801113e-01 1.2000000e+02 # OM - P - OM 140 # 30 6.8500000e+02 1.5312732e-01 1.2100000e+02 # O - C - CHn, C CH3 - N - CHn 120 # 31 7.0000000e+02 1.5317431e-01 1.2200000e+02 # CH1, CH2 - N - C 120 # 32 4.1500000e+02 8.8743846e-02 1.2300000e+02 # H - N - C 70 # 33 7.3000000e+02 1.5266919e-01 1.2400000e+02 # O - C - OA, N, NT, NL C - NE - CH2 120 # 34 3.7500000e+02 7.6490216e-02 1.2500000e+02 # FE - NR - CR1 (5-ring) 60 # 35 7.5000000e+02 1.5314080e-01 1.2500000e+02 # - 120 # 36 5.7500000e+02 1.1448735e-01 1.2600000e+02 # H, HC - 5-ring 90 # 37 6.4000000e+02 1.2744672e-01 1.2600000e+02 # X(noH) - 5-ring 100 # 38 7.7000000e+02 1.5336544e-01 1.2600000e+02 # OM - C - OM 120 # 39 7.6000000e+02 1.2775497e-01 1.3200000e+02 # 5, 6 ring connnection 100 # 40 2.2150000e+03 1.2112698e-01 1.5500000e+02 # SI - OA - SI 95 # 41 9.1350000e+04 7.2640156e-02 1.8000000e+02 # Fe - C - O (heme) 57 # 42 4.3400000e+02 1.1724316e-01 1.0950000e+02 # HWat - OWat - HWat 92 # 43 4.8400000e+02 1.3376523e-01 1.0757000e+02 # HChl - CChl - CLChl 105 # 44 6.3200000e+02 1.6689058e-01 1.1130000e+02 # CLChl - CChl - CLChl 131 # 45 4.6900000e+02 1.4024534e-01 9.7400000e+01 # CDmso - SDmso - CDmso 110 # 46 5.0300000e+02 1.4026005e-01 1.0675000e+02 # CDmso - SDmso - ODmso 110 # 47 4.4300000e+02 1.2108416e-01 1.0853000e+02 # HMet - OMet - CMet 95 # 48 6.1800000e+02 1.6704740e-01 1.0950000e+02 # CLCl4 - CCl4 - CLCl4 131 # 49 5.0700000e+02 1.4008648e-01 1.0760000e+02 # FTFE - CTFE - FTFE 100 # 50 4.4800000e+02 1.2103261e-01 1.0950000e+02 # HTFE - OTFE - CHTFE 85 # 51 5.2400000e+02 1.4017954e-01 1.1030000e+02 # OTFE - CHTFE - CTFE 97 # 52 5.3200000e+02 1.4025677e-01 1.1140000e+02 # CHTFE - CTFE - FTFE 95 # 53 6.3600000e+02 1.5305438e-01 1.1720000e+02 # NUrea - CUrea - NUrea 120 # 54 6.9000000e+02 1.5294820e-01 1.2140000e+02 # OUrea - CUrea - NUrea 120 # 55 5.0000000e+02 1.2296570e-01 1.8000000e+02 # ATB # C - C - C # C - C - N 56 1.6805112e+03 4.6000000e-01 1.0900000e+02 57 1.7335469e+03 4.9000000e-01 1.0600000e+02 58 1.8276480e+03 3.7000000e-01 1.2600000e+02 59 1.2150283e+03 3.7000000e-01 9.6200000e+01 60 1.5594146e+03 4.0000000e-01 1.1400000e+02 61 2.2114033e+03 5.2000000e-01 1.1900000e+02 62 3.3989135e+03 6.1000000e-01 1.3000000e+02 63 2.7261568e+03 7.6000000e-01 1.0700000e+02 64 2.5254344e+03 4.0000000e-01 1.3400000e+02 65 2.0763286e+03 6.1000000e-01 1.0100000e+02 66 2.8349749e+03 7.3000000e-01 1.1300000e+02 67 5.9118116e+03 9.4000000e-01 1.3400000e+02 68 3.9257774e+03 9.1000000e-01 1.1900000e+02 69 4.3052445e+03 8.5000000e-01 1.2600000e+02 70 2.1009543e+03 6.4000000e-01 8.9600000e+01 71 3.8335176e+03 9.7000000e-01 1.1400000e+02 72 4.8351908e+03 7.3000000e-01 1.3500000e+02 73 1.2019210e+03 3.7000000e-01 8.8300000e+01 74 1.4681791e+03 3.4000000e-01 6.0000000e+01 75 8.0834754e+06 9.7000000e-01 1.7900000e+02 76 6.2084517e+06 6.4000000e-01 1.8000000e+02 77 3.6942318e+06 1.2000000e+00 1.7800000e+02 78 5.0892742e+02 1.2000000e-01 5.9900000e+01 79 5.3136058e+02 1.2000000e-01 6.0300000e+01 80 3.0740263e+03 6.4000000e-01 1.2400000e+02 81 7.4744085e+03 1.8000000e+00 1.1800000e+02 82 2.9635037e+03 3.0000000e-01 1.4400000e+02 83 7.3948376e+03 1.6000000e+00 1.2300000e+02 84 5.2693821e+03 1.2000000e+00 1.1800000e+02 85 2.8202073e+03 8.5000000e-01 9.4800000e+01 86 8.3554555e+04 2.3000000e-01 1.7500000e+02 87 1.3214148e+03 4.0000000e-01 8.2800000e+01 88 1.0492343e+03 3.0000000e-01 7.7600000e+01 89 6.1903754e+03 6.1000000e-01 1.4500000e+02 90 3.4959562e+03 6.4000000e-01 5.0800000e+01 91 3.3939721e+03 9.7000000e-01 1.0400000e+02 92 2.2218729e+03 6.7000000e-01 8.4400000e+01 93 2.2542731e+03 5.5000000e-01 6.3300000e+01 94 2.3546976e+03 5.5000000e-01 6.1000000e+01 95 1.5726848e+05 7.6000000e-01 1.7300000e+02 96 9.5912286e+04 4.9000000e-01 1.7300000e+02 97 1.1472872e+03 2.1000000e-01 5.0900000e+01 98 5.4707122e+03 1.1000000e+00 1.2700000e+02 99 5.9578992e+02 1.6000000e-01 6.7800000e+01 100 2.6807320e+06 4.0000000e-01 1.8000000e+02 101 6.1027425e+03 1.5000000e+00 1.1800000e+02 102 2.8500000e+02 7.6912479e-02 1.1000000e+02 103 1.9142899e+03 5.8000000e-01 9.4800000e+01 104 2.3792464e+05 1.1000000e+00 1.7300000e+02 105 3.0276212e+02 8.8000000e-02 7.8500000e+01 106 1.3241013e+03 1.8000000e-01 1.3800000e+02 107 1.3339102e+04 1.8000000e-01 1.6800000e+02 108 2.6994456e+04 4.0000000e-01 1.6700000e+02 109 5.5603588e+02 4.6000000e-02 1.4900000e+02 110 8.1891113e+03 8.5000000e-01 1.4400000e+02 111 1.0819725e+04 9.1000000e-01 1.4800000e+02 112 7.7655199e+03 8.2000000e-01 1.4400000e+02 113 1.0955421e+04 9.1000000e-01 1.4800000e+02 114 9.2811714e+03 8.2000000e-01 1.4700000e+02 115 8.1454664e+03 8.5000000e-01 1.4400000e+02 116 5.5088744e+04 1.3000000e+01 6.0800000e+01 117 1.3962136e+04 3.7000000e+00 6.8000000e+01 118 2.3843030e+04 7.6000000e-01 1.6100000e+02 119 7.1510405e+03 4.0000000e-01 1.5500000e+02 120 1.3762367e+04 7.9000000e-01 1.5400000e+02 121 1.9256129e+03 5.5000000e-01 7.5300000e+01 122 3.1794533e+03 7.9000000e-01 6.4700000e+01 123 2.8543259e+05 1.4000000e+00 1.7300000e+02 124 5.4550646e+04 8.5000000e+00 4.5800000e+01 125 1.0169720e+04 2.2000000e+00 1.2300000e+02 126 6.4082760e+03 1.4000000e+00 1.2300000e+02 127 6.4885357e+04 1.2000000e+00 1.6600000e+02 128 5.7825629e+04 9.7000000e-01 1.6600000e+02 129 4.0090535e+03 5.2000000e-01 1.3900000e+02 130 5.6028758e+03 1.7000000e-01 1.6100000e+02 131 1.2268105e+02 1.9000000e-02 4.4900000e+01 132 2.1254582e+02 6.4000000e-02 8.4800000e+01 133 1.4799509e+04 4.9000000e-01 1.6100000e+02 134 3.1551316e+03 8.5000000e-01 7.0400000e+01 135 3.2962733e+05 1.6000000e+00 1.7300000e+02 136 2.6765898e+01 4.9000000e-03 5.1600000e+01 137 1.9709939e+02 5.5000000e-02 7.3300000e+01 138 2.9875191e+03 1.9000000e-02 1.7400000e+02 139 7.4697920e+03 1.2000000e+00 1.3200000e+02 140 1.3613442e+03 3.7000000e-01 6.9900000e+01 141 3.6952630e+02 4.0000000e-02 1.4400000e+02 142 1.6311887e+04 4.9000000e+00 9.7900000e+01 143 1.9086807e+04 1.0000000e+00 1.5500000e+02 144 5.3101911e+03 1.5000000e+00 1.0400000e+02 145 3.8061718e+03 3.0000000e-01 1.4900000e+02 146 2.8716281e+04 1.3000000e+00 1.5700000e+02 147 4.1649287e+04 7.3000000e-01 1.6600000e+02 148 2.8008717e+03 8.5000000e-01 8.9800000e+01 149 3.4223662e+03 1.0000000e+00 7.9100000e+01 150 1.1336471e+05 1.7000000e+01 4.5200000e+01 151 4.0419167e+03 1.2000000e+00 1.0100000e+02 152 9.4996393e+03 1.9000000e+00 1.2500000e+02 153 2.4135135e+03 4.3000000e-01 4.9600000e+01 END IMPDIHEDRALTYPECODE # NRQTY NQTY 5 5 # GROMOS improper (harmonic) dihedral angle parameters # # # Improper dihedral-angle type code # Force constant # Ideal improper dihedral angle # Example of usage # # # ICQ(H)[N] CQ[N] (Q0[N]) # 1 0.0510 0.0 # planar groups 40 # 2 0.102 35.26439 # tetrahedral centres 80 # 3 0.204 0.0 # heme iron 160 # 4 0.0510 180.0 # planar groups 40 # 5 0.102 -35.26439 # tetrahedral centres 80 # END TORSDIHEDRALTYPECODE # NRPTY NPTY 46 46 # GROMOS (trigonometric) dihedral torsional angle parameters # # # Dihedral-angle type code # Force constant # Phase shift # Multiplicity # Example of usage in terms of non-bonded atom types # # # ICP(H)[N] CP[N] PD[N] NP[N] # 1 2.670 180.0 1 # CHn-CHn-CHn-OA (sugar) 0.6 # (sugar: C4-C5-C6-O6, omega dihedral, specific to residue with syn C4,C5 like Gal, 1-fold term) # 2 3.410 180.0 1 # OA-CHn-OA-CHn,H (beta sugar) 0.8 # (sugar: O5-C1-O1-CX_next, glycosidic phi dihedral, for beta anomer, 1-fold term) # 3 4.970 180.0 1 # OA-CHn-CHn-OA (sugar) 1.2 # (sugar: O5-C5-C6-O6, omega-tilde dihedral, for residue with syn C4,C5 like Gal, 1-fold term) # 4 5.860 180.0 1 # N-CHn-CHn-OA (lipid) 1.4 # 5 9.350 180.0 1 # OA-CHn-CHn-OA (sugar) 2.2 # (sugar: O5-C5-C6-O6, omega-tilde dihedral, for residue with anti C4,C5 like Glc, 1-fold term) # 6 9.450 180.0 1 # OA-CHn-OA-CHn,H (alpha sugar) 2.3 # (sugar: O5-C1-O1-CX_next, glycosidic phi dihedral, for alpha anomer, 1-fold term) # 7 2.790 0.0 1 # P-O5*-C5*-C4* (dna) 0.7 # 8 5.350 0.0 1 # O5*-C5*-C4*-O4* (dna) 1.3 # 9 1.530 180.0 2 # C1-C2-CAB-CBB (heme) 0.4 # 10 5.860 180.0 2 # -C-C- 1.4 # 11 7.110 180.0 2 # -C-OA,OE- (at ring) 1.7 # 12 16.700 180.0 2 # -C-OA,OE- (carboxyl) 4.0 # 13 24.000 180.0 2 # CHn-OE-C-CHn (ester lipid) 5.7 # 14 33.500 180.0 2 # -C-N,NT,NE,NZ,NR- 8.0 # 15 41.800 180.0 2 # -C-CR1- (6-ring) 10.0 # 16 0.000 0.0 2 # -CH1(sugar)-NR(base) 0.0 # 17 0.418 0.0 2 # O-CH1-CHn-no O 0.1 # 18 2.090 0.0 2 # O-CH1-CHn-O 0.5 # 19 3.140 0.0 2 # -OA-P- 0.75 # 20 5.090 0.0 2 # O-P-O- (dna, lipids) 1.2 # 21 16.700 0.0 2 # -S-S- 4.0 # 22 1.050 0.0 3 # -OA-P- 0.25 # 23 1.260 0.0 3 # -CHn-OA(no sugar)- 0.3 # 24 1.300 0.0 3 # HTFE-OTFE-CHTFE-CTFE 0.3 # 25 2.530 0.0 3 # O5*-C5*-C4*-O4* (dna) 0.6 # 26 2.930 0.0 3 # -CH2-S- 0.7 # 27 3.190 0.0 3 # O-P-O- (dna, lipids) 0.8 # 28 3.650 0.0 3 # OA-CHn-OA-CHn,H (alpha sugar) 0.9 # (sugar: O5-C1-O1-CX_next, glycosidic phi dihedral, for alpha anomer, 3-fold term) # 29 3.770 0.0 3 # -C,CHn,SI- 0.9 # 30 3.900 0.0 3 # CHn-CHn-OA-H (sugar) 0.9 # (sugar: C(n-1)-Cn-On-Hn with n=2,3,4,6, chi dihedrals, including glycosidic psi dihedral) # 31 4.180 0.0 3 # HC-C-S- 1.0 # 32 4.690 0.0 3 # AO-CHn-OA-CHn,H (beta sugar) # (sugar: O5-C1-O1-CX_next, glycosidic phi dihedral, for beta anomer, 3-fold term) # 33 5.440 0.0 3 # HC-C-C- 1.3 # 34 5.920 0.0 3 # -CHn,SI-CHn- 1.4 # 35 7.690 0.0 3 # OA-CHn-CHn-OA (sugar) 1.8 # (sugar: O5-C5-C6-O6, omega-tilde dihedral, for residue with syn C4,C5 like Gal, 3-fold term) # 36 8.620 0.0 3 # N-CHn-CHn-OA (lipid) 2.1 # 37 9.500 0.0 3 # OA-CHn-CHn-OA (sugar) 2.3 # (sugar: O5-C5-C6-O6, omega-tilde dihedral, for residue with anti C4,C5 like Glc, 3-fold term) # 38 0.000 0.0 4 # -NR-FE- 0.0 # 39 1.000 180.0 6 # -CHn-N,NE- 0.24 # 40 1.000 0.0 6 # -CHn-C,NR(ring), CR1- 0.24 # 41 3.770 0.0 6 # -CHn-NT- 0.9 # 42 3.50 180.0 2 # -CHn-C- 0.84 # 43 2.80 0.0 3 # -CHn-N- 0.67 # 44 0.70 180.0 6 # -CHn-N- 0.17 # 45 0.40 0.0 6 # -CHn-C- 0.10 # 46 1.000 180.0 3 # ATB END SINGLEATOMLJPAIR 70 # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 1 O 0.04756 1.0000E-03 1.1300E-03 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.04756 8.6110E-04 1 1 2 1 2 1 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 2 OM 0.04756 8.6110E-04 1.8410E-03 3.0680E-03 #CS6 CS12 parameters LJ14PAIR 0.04756 8.6110E-04 1 1 2 1 2 2 2 3 2 3 3 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 3 OA 0.04756 1.1000E-03 1.2270E-03 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.04756 1.1250E-03 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 2 2 1 1 2 2 2 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 4 OE 0.04756 1.1000E-03 1.2270E-03 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.04756 1.1250E-03 1 1 2 1 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 5 OW 0.05116 1.6230E-03 1.6230E-03 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.05116 1.6230E-03 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 2 2 1 1 2 2 2 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 6 N 0.04936 1.5230E-03 1.9430E-03 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.04936 1.3010E-03 2 2 2 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 7 NT 0.04936 1.5230E-03 2.2500E-03 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.04936 1.3010E-03 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 8 NL 0.04936 1.5230E-03 3.0680E-03 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.04936 1.3010E-03 2 2 2 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 9 NR 0.04936 1.5230E-03 1.8410E-03 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.04936 1.3010E-03 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 10 NZ 0.04936 1.5230E-03 2.1480E-03 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.04936 1.3010E-03 2 2 2 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 11 NE 0.04936 1.5230E-03 1.9840E-03 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.04936 1.3010E-03 2 2 2 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 12 C 0.04838 2.2220E-03 0.0000E+00 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.04838 1.8370E-03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 13 CH0 0.04896 1.4330E-02 0.0000E+00 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.04838 1.8370E-03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 14 CH1 0.07790 9.8500E-03 0.0000E+00 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.05396 1.9330E-03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 15 CH2 0.08642 5.8280E-03 0.0000E+00 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.06873 2.1776E-03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 16 CH3 0.09805 5.1620E-03 0.0000E+00 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.08278 2.4558E-03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 17 CH4 0.11480 5.8620E-03 0.0000E+00 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.11480 5.8620E-03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 18 CH2r 0.08564 5.2970E-03 0.0000E+00 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.06873 2.1776E-03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 19 CR1 0.07425 3.8880E-03 0.0000E+00 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.07435 2.8860E-03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 20 HC 0.00920 1.2300E-04 0.0000E+00 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.00920 1.2300E-04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 21 H 0.00000 0.0000E+00 0.0000E+00 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.00000 0.0000E+00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 22 DUM 0.00000 0.0000E+00 0.0000E+00 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.00000 0.0000E+00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 23 S 0.09992 3.6160E-03 0.0000E+00 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.09992 3.6160E-03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 24 CU1+ 0.02045 7.1590E-05 2.2500E-04 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.02045 7.1590E-05 2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 25 CU2+ 0.02045 7.1590E-05 4.0910E-04 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.02045 7.1590E-05 2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 26 FE 0.00000 0.0000E+00 0.0000E+00 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.00000 0.0000E+00 2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 27 ZN2+ 0.02045 9.7160E-05 9.7160E-05 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.02045 9.7160E-05 2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 28 MG2+ 0.00808 5.8380E-05 5.8380E-05 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.00808 5.8380E-05 2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 29 CA2+ 0.03170 7.0570E-04 7.0570E-04 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.03170 7.0570E-04 2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 30 P,SI 0.12140 4.7110E-03 4.7110E-03 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.12140 4.7110E-03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 31 AR 0.07915 3.1380E-03 0.0000E+00 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.07915 3.1380E-03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 32 F 0.03432 8.7220E-04 1.2270E-03 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.03432 8.7220E-04 1 1 2 1 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 33 CL 0.09362 3.9110E-03 0.0000E+00 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.09362 3.9110E-03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 34 BR 0.16630 8.0920E-03 0.0000E+00 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.16630 8.0920E-03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 35 CMet 0.09421 4.4000E-03 0.0000E+00 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.09421 4.4000E-03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 36 OMet 0.04756 1.5250E-03 1.5250E-03 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.04756 1.5250E-03 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 37 NA+ 0.00888 2.7000E-04 2.7000E-04 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.00888 2.7000E-04 2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 38 CL- 0.11318 7.7760E-03 7.7760E-03 7.7760E-03 #CS6 CS12 parameters LJ14PAIR 0.11318 7.7760E-03 1 1 2 1 2 2 2 3 2 3 3 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 39 CChl 0.05129 2.0160E-03 0.0000E+00 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.05129 2.0160E-03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 40 CLChl 0.09114 3.7101E-03 0.0000E+00 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.09114 3.7101E-03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 41 HChl 0.00614 6.5574E-05 0.0000E+00 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.00614 6.5574E-05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 42 SDmso 0.10277 4.6366E-03 0.0000E+00 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.10277 4.6366E-03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 43 CDmso 0.09805 5.1620E-03 0.0000E+00 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.09805 5.1620E-03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 44 ODmso 0.04765 8.6686E-04 1.1250E-03 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.04765 8.6686E-04 1 1 2 1 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 45 CCl4 0.05129 2.7568E-03 0.0000E+00 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.05129 2.7568E-03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 46 CLCl4 0.08720 3.5732E-03 0.0000E+00 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.08720 3.5732E-03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 47 FTFE 0.03432 1.0000E-03 1.0000E-03 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.03432 1.0000E-03 1 1 2 1 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 48 CTFE 0.04838 1.8370E-03 0.0000E+00 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.04838 1.8370E-03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 49 CHTFE 0.08429 5.0770E-03 0.0000E+00 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.08429 5.0770E-03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 50 OTFE 0.04756 1.2270E-03 1.2270E-03 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.04756 1.2270E-03 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 51 CUrea 0.06991 3.6864E-03 0.0000E+00 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.06991 3.6864E-03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 52 OUrea 0.04862 1.2609E-03 1.2609E-03 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.04862 1.2609E-03 1 1 2 1 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 53 NUrea 0.05790 1.9877E-03 1.9877E-03 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.05790 1.9877E-03 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 54 CH3p 0.09805 5.1620E-03 0.0000E+00 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.08278 2.4558E-03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 55 I 0.21350 1.2180E-02 0.0000E+00 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.21350 1.2180E-02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 56 CLOpt 0.082150 2.8720E-03 0.0000E+00 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.082150 2.8720E-03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 57 B 0.04838 2.2220E-03 0.0000E+00 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.04838 2.2220E-03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 58 SE 0.09992 3.6160E-03 0.0000E+00 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.09992 3.6160E-03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 59 HS14 0.00000 0.0000E+00 0.0000E+00 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.00920 1.2300E-04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 60 CLAro 0.082150 2.8720E-03 0.0000E+00 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.082150 2.8720E-03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 61 BROpt 0.18494 1.0970E-02 0.0000E+00 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.18494 1.0970E-02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 62 OEOpt 0.05558 2.1850E-03 0.0000E+00 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.05558 2.1850E-03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 63 NOpt 0.09090 5.4000E-03 3.2700E-03 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.09090 5.4000E-03 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 64 CAro 0.04838 2.1110E-03 0.0000E+00 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.04838 2.1110E-03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 65 CPos 0.04500 1.0000E-03 0.0000E+00 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.04500 1.0000E-03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 66 NPri 0.10400 7.0000E-03 4.2700E-03 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.10400 7.0000E-03 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 67 NTer 0.09290 4.5000E-03 2.2700E-03 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.09290 4.5000E-03 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 68 OAlc 0.04213 1.1000E-03 1.2551E-03 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.04213 1.2551E-03 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 2 2 1 1 2 2 2 2 2 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 69 SI 0.12140 4.7110E-03 0.0000E+00 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.12140 4.7110E-03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- # IAC TYPE SQRT(C6) SQRT(C12(1)) SQRT(C12(2)) SQRT(C12(3)) 70 P 0.12140 4.7110E-03 0.0000E+00 0.0000E+00 #CS6 CS12 parameters LJ14PAIR 0.12140 4.7110E-03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 #--- END MIXEDATOMLJPAIR # Table 2.5.6.2.5 # GROMOS 43A1 normal van der Waals parameters for mixed atom type pairs (I,J) # 39 40 4.6754E-3 7.4813E-6 4.6754E-3 7.4813E-6 39 41 0.3622E-3 0.1745E-6 0.3622E-3 0.1745E-6 40 41 0.6493E-3 0.3266E-6 0.6493E-3 0.3266E-6 END SPECATOMLJPAIR # no special LJ pairs for now END