[ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 2 yes 0.5 0.8333 [ atomtypes ] ;NAME AT.NUM MASS CHARGE PTYPE SIGMA EPSILON c3 6 12.010 0.0000 A 0.3398 0.4510 c 6 12.010 0.0000 A 0.3315 0.4134 ca 6 12.010 0.0000 A 0.3315 0.4134 h1 1 1.008 0.0000 A 0.2422 0.0870 h2 1 1.008 0.0000 A 0.2244 0.0870 ha 1 1.008 0.0000 A 0.2625 0.0674 hc 1 1.008 0.0000 A 0.2600 0.0870 hn 1 1.008 0.0000 A 0.1106 0.0418 n4 7 14.010 0.0000 A 0.2500 16.2122 o 8 16.000 0.0000 A 0.3048 0.6121 os 8 16.000 0.0000 A 0.3156 0.3038 DUM_c3 6 12.010 0.0000 A 0.0000 0.0000 DUM_c 6 12.010 0.0000 A 0.0000 0.0000 DUM_ca 6 12.010 0.0000 A 0.0000 0.0000 DUM_h1 1 1.008 0.0000 A 0.0000 0.0000 DUM_h2 1 1.008 0.0000 A 0.0000 0.0000 DUM_ha 1 1.008 0.0000 A 0.0000 0.0000 DUM_hc 1 1.008 0.0000 A 0.0000 0.0000 DUM_hn 1 1.008 0.0000 A 0.0000 0.0000 DUM_n4 7 14.010 0.0000 A 0.0000 0.0000 DUM_o 8 16.000 0.0000 A 0.0000 0.0000 DUM_os 8 16.000 0.0000 A 0.0000 0.0000 OW_opc 8 15.9994 0.0000 A 3.17427e-01 6.8369e-01 HW_opc 1 1.0080 0.0000 A 0.00000e+00 0.00000e+00 [ nonbond_params ] ; i j func sigma epsilon DUM_c3 DUM_c3 1 0.3398 0.4510 DUM_c3 DUM_c 1 0.3357 0.4318 DUM_c3 DUM_ca 1 0.3357 0.4318 DUM_c3 DUM_h1 1 0.2910 0.1981 DUM_c3 DUM_h2 1 0.2821 0.1981 DUM_c3 DUM_ha 1 0.3012 0.1743 DUM_c3 DUM_hc 1 0.2999 0.1981 DUM_c3 DUM_hn 1 0.2252 0.1373 DUM_c3 DUM_n4 1 0.2949 2.7040 DUM_c3 DUM_o 1 0.3223 0.5254 DUM_c3 DUM_os 1 0.3277 0.3702 DUM_c DUM_c 1 0.3315 0.4134 DUM_c DUM_ca 1 0.3315 0.4134 DUM_c DUM_h1 1 0.2868 0.1896 DUM_c DUM_h2 1 0.2780 0.1896 DUM_c DUM_ha 1 0.2970 0.1669 DUM_c DUM_hc 1 0.2958 0.1896 DUM_c DUM_hn 1 0.2211 0.1315 DUM_c DUM_n4 1 0.2908 2.5888 DUM_c DUM_o 1 0.3182 0.5030 DUM_c DUM_os 1 0.3236 0.3544 DUM_ca DUM_ca 1 0.3315 0.4134 DUM_ca DUM_h1 1 0.2868 0.1896 DUM_ca DUM_h2 1 0.2780 0.1896 DUM_ca DUM_ha 1 0.2970 0.1669 DUM_ca DUM_hc 1 0.2958 0.1896 DUM_ca DUM_hn 1 0.2211 0.1315 DUM_ca DUM_n4 1 0.2908 2.5888 DUM_ca DUM_o 1 0.3182 0.5030 DUM_ca DUM_os 1 0.3236 0.3544 DUM_h1 DUM_h1 1 0.2422 0.0870 DUM_h1 DUM_h2 1 0.2333 0.0870 DUM_h1 DUM_ha 1 0.2524 0.0766 DUM_h1 DUM_hc 1 0.2511 0.0870 DUM_h1 DUM_hn 1 0.1764 0.0603 DUM_h1 DUM_n4 1 0.2461 1.1876 DUM_h1 DUM_o 1 0.2735 0.2308 DUM_h1 DUM_os 1 0.2789 0.1626 DUM_h2 DUM_h2 1 0.2244 0.0870 DUM_h2 DUM_ha 1 0.2434 0.0766 DUM_h2 DUM_hc 1 0.2422 0.0870 DUM_h2 DUM_hn 1 0.1675 0.0603 DUM_h2 DUM_n4 1 0.2372 1.1876 DUM_h2 DUM_o 1 0.2646 0.2308 DUM_h2 DUM_os 1 0.2700 0.1626 DUM_ha DUM_ha 1 0.2625 0.0674 DUM_ha DUM_hc 1 0.2612 0.0766 DUM_ha DUM_hn 1 0.1865 0.0531 DUM_ha DUM_n4 1 0.2562 1.0453 DUM_ha DUM_o 1 0.2837 0.2031 DUM_ha DUM_os 1 0.2891 0.1431 DUM_hc DUM_hc 1 0.2600 0.0870 DUM_hc DUM_hn 1 0.1853 0.0603 DUM_hc DUM_n4 1 0.2550 1.1876 DUM_hc DUM_o 1 0.2824 0.2308 DUM_hc DUM_os 1 0.2878 0.1626 DUM_hn DUM_hn 1 0.1106 0.0418 DUM_hn DUM_n4 1 0.1803 0.8232 DUM_hn DUM_o 1 0.2077 0.1600 DUM_hn DUM_os 1 0.2131 0.1127 DUM_n4 DUM_n4 1 0.2500 16.2122 DUM_n4 DUM_o 1 0.2774 3.1502 DUM_n4 DUM_os 1 0.2828 2.2193 DUM_o DUM_o 1 0.3048 0.6121 DUM_o DUM_os 1 0.3102 0.4312 DUM_os DUM_os 1 0.3156 0.3038 #include "ghost.itp" #include "coupl.itp" #include "wp6.itp" #include "opc3.itp" [ system ] ; Name SAMPL9 [ molecules ] ; Compound #mols LNU 1 UNL 1 UNK 1 SOL 1634