[ atomtypes ] ; name at.num mass charge ptype sigma epsilon H0 1 1.008 0.0000 A 2.47135e-01 6.56888e-02 Br 35 79.90 0.0000 A 0.00000e+00 0.00000e+00 C 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 CA 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 CB 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 CC 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 CK 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 CM 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 CN 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 CQ 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 CR 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 CT 6 12.01 0.0000 A 3.39967e-01 4.57730e-01 CV 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 CW 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 C* 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 C0 20 40.08 0.0000 A 3.05240e-01 1.92376e+00 F 9 19.00 0.0000 A 3.11815e-01 2.55224e-01 H 1 1.008 0.0000 A 1.06908e-01 6.56888e-02 HC 1 1.008 0.0000 A 2.64953e-01 6.56888e-02 H1 1 1.008 0.0000 A 2.47135e-01 6.56888e-02 H2 1 1.008 0.0000 A 2.29317e-01 6.56888e-02 H3 1 1.008 0.0000 A 2.11499e-01 6.56888e-02 HA 1 1.008 0.0000 A 2.59964e-01 6.27600e-02 H4 1 1.008 0.0000 A 2.51055e-01 6.27600e-02 H5 1 1.008 0.0000 A 2.42146e-01 6.27600e-02 HO 1 1.008 0.0000 A 0.00000e+00 0.00000e+00 HS 1 1.008 0.0000 A 1.06908e-01 6.56888e-02 HW 1 1.008 0.0000 A 0.00000e+00 0.00000e+00 HP 1 1.008 0.0000 A 1.95998e-01 6.56888e-02 I 53 126.9 0.0000 A 4.18722e-01 1.67360e+00 Cl 17 35.45 0.0000 A 4.40104e-01 4.18400e-01 Na 11 22.99 0.0000 A 3.32840e-01 1.15897e-02 IB 0 131.0 0.0000 A 8.90899e-01 4.18400e-01 MG 12 24.305 0.0000 A 1.41225e-01 3.74342e+00 N 7 14.01 0.0000 A 3.25000e-01 7.11280e-01 NA 7 14.01 0.0000 A 3.25000e-01 7.11280e-01 NB 7 14.01 0.0000 A 3.25000e-01 7.11280e-01 NC 7 14.01 0.0000 A 3.25000e-01 7.11280e-01 N2 7 14.01 0.0000 A 3.25000e-01 7.11280e-01 N3 7 14.01 0.0000 A 3.25000e-01 7.11280e-01 N* 7 14.01 0.0000 A 3.25000e-01 7.11280e-01 O 8 16.00 0.0000 A 2.95992e-01 8.78640e-01 OW 8 16.00 0.0000 A 3.15061e-01 6.36386e-01 OH 8 16.00 0.0000 A 3.06647e-01 8.80314e-01 OS 8 16.00 0.0000 A 3.00001e-01 7.11280e-01 O2 8 16.00 0.0000 A 2.95992e-01 8.78640e-01 P 15 30.97 0.0000 A 3.74177e-01 8.36800e-01 S 16 32.06 0.0000 A 3.56359e-01 1.04600e+00 SH 16 32.06 0.0000 A 3.56359e-01 1.04600e+00 CU 29 63.55 0.0000 A 3.39967e-01 3.59824e-01 FE 26 55.00 0.0000 A 0.00000e+00 0.00000e+00 K 19 39.10 0.0000 A 4.73602e-01 1.37235e-03 Rb 37 85.47 0.0000 A 5.26699e-01 7.11280e-04 Cs 55 132.91 0.0000 A 6.04920e-01 3.37230e-04 ; spc water - use only with spc.itp & settles OW_spc 8 15.9994 0.0000 A 3.16557e-01 6.50629e-01 HW_spc 1 1.0080 0.0000 A 0.00000e+00 0.00000e+00 Li 3 6.94 0.0000 A 2.02590e-01 7.65672e-02 Zn 30 65.4 0.0000 A 1.95998e-01 5.23000e-02 ;tip4p-EW HW_tip4pew 1 1.008 0.0000 A 0.00000e+00 0.00000e+00 OW_tip4pew 8 16.00 0.0000 A 3.16435e-01 6.80946e-01 ; tip4p HW_tip4p 1 1.008 0.0000 A 0.00000e+00 0.00000e+00 OW_tip4p 8 16.00 0.0000 A 3.15365e-01 6.48520e-01 ;tip5p HW_tip5p 1 1.008 0.0000 A 0.00000e+00 0.00000e+00 OW_tip5p 8 16.00 0.0000 A 3.12000e-01 6.69440e-01 ; dummy defs ; MW=Dummy mass for tip4p/EW/5p water extra point charge MW 0 0.0000 0.0000 A 0.00000e+00 0.00000e+00 LNL LNL 14.0067 0.000 A 0.325 0.711 LO2 LO2 15.9994 0.000 A 0.296 0.878 LOS LOS 15.9994 0.000 A 0.300 0.711 LP LP 30.9738 0.000 A 0.374 0.836 LC LC 12.0110 0.000 A 0.375 0.438 LCH1 LCH1 13.0190 0.000 A 0.380 0.334 LCH2 LCH2 14.0270 0.000 A 0.396 0.380 LCH3 LCH3 15.0350 0.000 A 0.396 0.570 LCM1 LCM1 13.0190 0.000 A 0.380 0.385 ; 15% higher eps for alkene types, like OPLS/AA. LC3N LC3N 15.0350 0.000 A 0.396 0.606 LC2 LC2 14.0270 0.000 A 0.3905 0.494 LC2O LC2O 14.0270 0.000 A 0.380 0.494 LOH LOH 15.9994 0.000 A 0.312 0.711 LHO LHO 1.0080 0.000 A 2.50000e-01 1.25520e-01 LH LH 0.00800 0.000 A 0.00000e+00 0.00000e+00 ;for NH3 groups ; Dummy masses for rigid CH3 and NH3 groups MCH3 0 0.0000 0.0000 A 0.00000e+00 0.00000e+00 MNH3 0 0.0000 0.0000 A 0.00000e+00 0.00000e+00 MNH2 0 0.0000 0.0000 A 0.00000e+00 0.00000e+00 ; small molecule CD CD 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 NT NT 0.00000 0.00000 A 3.25000e-01 7.11280e-01 ; 1.82 0.1700 SS SS 0.00000 0.00000 A 3.56359e-01 1.04600e+00 ; 2.00 0.2500 C2 C2 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 CE CE 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 N4 N4 0.00000 0.00000 A 3.25000e-01 7.11280e-01 ; 1.82 0.1700 CF CF 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 NH NH 0.00000 0.00000 A 3.25000e-01 7.11280e-01 ; 1.82 0.1700 ND ND 0.00000 0.00000 A 3.25000e-01 7.11280e-01 ; 1.82 0.1700