; C12MIM+ ; opls_aa Cadena and Maginn (J phys Chem B, 2006,110(36), 18026-18039, doi: 10.1021/jp0629036 [ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 3 yes 1.0 0.4 ;comb-rule = 3 (eps, sig; L-B) [atomtypes] ; name at.num mass ptype sig (nm) eps(kJ/mol) CPH1 6 12.011 A 0.3207 0.2092 NR1 7 14.0067 A 0.3296 0.8368 CPH2 6 12.011 A 0.3207 0.2092 HR3 1 1.008 A 0.2616 0.0326352 HR1 1 1.008 A 0.1604 0.192464 CN7B 6 12.011 A 0.4054 0.08368 HA 1 1.008 A 0.2352 0.092048 CT2 6 12.011 A 0.3875 0.23012 CT3 6 12.011 A 0.3875 0.23012 [ bondtypes ] ; ai aj funct b0,nm kb, kJ/(mol*nm2) CN7B NR1 1 0.14762 184096 CPH1 NR1 1 0.13819 334720 CPH2 NR1 1 0.13366 334720 CPH1 CPH1 1 0.13610 343088 CPH2 HR1 1 0.10779 284512 CPH1 HR3 1 0.10775 305432 CN7B HA 1 0.10899 258571.2 CT2 HA 1 0.10954 258571.2 CT3 HA 1 0.10935 269449.6 CN7B CT2 1 0.15308 167360 CT2 CT2 1 0.15373 186188 CT2 CT3 1 0.15314 186188 [ angletypes ] ; ai aj ak funct Q,deg KQ, kJ/(mol*rad2) CT2 CN7B NR1 1 112.34 1171.52 CPH1 NR1 CPH2 1 108.25 1087.84 HA CN7B NR1 1 109.41 251.04 HR1 CPH2 NR1 1 125.44 209.2 NR1 CPH1 CPH1 1 107.28 1087.84 NR1 CPH2 NR1 1 109.11 1087.84 HR3 CPH1 CPH1 1 130.74 209.2 NR1 CPH1 HR3 1 122.04 209.2 HA CN7B HA 1 108.44 297.064 HA CN7B CT2 1 111.68 279.49 HA CT2 CN7B 1 109.13 279.49 CN7B CT2 CT2 1 111.5 488.27 CT2 CT2 CT2 1 112.34 485.34 CT2 CT2 CT3 1 112.34 485.34 HA CT2 HA 1 106.13 297.06 HA CT3 HA 1 107.24 297.06 CT2 CT2 HA 1 108.43 221.75 CT2 CT3 HA 1 111.62 289.53 CT3 CT2 HA 1 109.47 289.53 CN7B NR1 CPH2 1 125.75 1087.84 CN7B NR1 CPH1 1 125.67 1087.84 [ dihedraltypes ] ; ai aj ak al Q,deg Kx,kJ/mol n CPH2 NR1 CPH1 CPH1 180 58.576 2 NR1 CPH1 CPH1 NR1 180 58.576 2 NR1 CPH2 NR1 CPH1 180 58.576 2 HR1 CPH2 NR1 CPH1 180 12.552 2 HR3 CPH1 CPH1 HR3 180 8.368 2 CPH1 CPH1 NR1 CN7B 0 0 1 HR3 CPH1 NR1 CPH2 180 12.552 2 NR1 CPH1 CPH1 HR3 180 12.552 2 NR1 CPH2 NR1 CN7B 180 0 2 HR1 CPH2 NR1 CN7B 180 0 2 HR3 CPH1 NR1 CN7B 180 0 2 CPH2 NR1 CN7B HA 180 0.81588 2 CPH1 NR1 CN7B HA 0 0 3 CPH2 NR1 CN7B CT2 180 0.4184 3 CPH1 NR1 CN7B CT2 0 0.8368 4 NR1 CN7B CT2 CT2 0 0 3 HA CT2 CT3 HA 0 0.66944 3 CT2 CT2 CT3 HA 0 0.66944 3 NR1 CN7B CT2 HA 0 0 3 CN7B CT2 CT2 CT2 0 0.6276 1 CN7B CT2 CT2 CT3 0 0.6276 1 HA CN7B CT2 HA 0 0.81588 3 CT2 CT2 CN7B HA 0 0.81588 3 HA CT2 CT2 CN7B 0 0.81588 3 HA CT2 CT2 HA 0 0.81588 3 HA CT2 CT2 CT2 0 0.81588 3 ; parameters were taken for the dihedral HA-CT2-CT2-CT3 (see below) HA CT2 CT2 CT3 0 0.81588 3 CT2 CT2 CT2 CT2 0 0.6276 1 CT2 CT2 CT2 CT3 0 0.6276 1 ; improper ; ai aj ak al Q,deg Kf, kJ/(mol*rad2) CPH2 NR1 NR1 HR1 0 2.092 NR1 CPH1 CPH2 CN7B 0 2.5104 CPH1 CPH1 NR1 HR3 0 2.092 [moleculetype ] ;name nrxcl MIM12 3 [atoms] ; nr type resnr residu atom cgnr charge 1 NR1 1 MIM N1 1 0.08 2 CPH2 1 MIM C2 2 -0.08 3 HR1 1 MIM H1 3 0.213 4 NR1 1 MIM N3 4 0.18 5 CN7B 1 MIM C6 5 -0.24 6 HA 1 MIM H4 6 0.142 7 HA 1 MIM H5 7 0.142 8 HA 1 MIM H6 8 0.142 9 CPH1 1 MIM C4 9 -0.145 10 HR3 1 MIM H2 10 0.21 11 CPH1 1 MIM C5 11 -0.125 12 HR3 1 MIM H3 12 0.21 13 CN7B 1 MIM C7 13 -0.015 14 HA 1 MIM H7 14 0.07 15 HA 1 MIM H8 15 0.07 16 CT2 1 MIM C8 16 0.06 17 HA 1 MIM H9 17 -0.007 18 HA 1 MIM H10 18 -0.007 19 CT2 1 MIM C9 19 0.14 20 HA 1 MIM H11 20 -0.005 21 HA 1 MIM H12 21 -0.005 22 CT2 1 MIM C10 22 -0.12 23 HA 1 MIM H13 22 0.06 24 HA 1 MIM H14 22 0.06 25 CT2 1 MIM C11 23 -0.12 26 HA 1 MIM H15 23 0.06 27 HA 1 MIM H16 23 0.06 28 CT2 1 MIM C12 24 -0.12 29 HA 1 MIM H17 24 0.06 30 HA 1 MIM H18 24 0.06 31 CT2 1 MIM C13 25 -0.12 32 HA 1 MIM H19 25 0.06 33 HA 1 MIM H20 25 0.06 34 CT2 1 MIM C14 26 -0.12 35 HA 1 MIM H21 26 0.06 36 HA 1 MIM H22 26 0.06 37 CT2 1 MIM C15 27 -0.12 38 HA 1 MIM H23 27 0.06 39 HA 1 MIM H24 27 0.06 40 CT2 1 MIM C16 28 -0.12 41 HA 1 MIM H25 28 0.06 42 HA 1 MIM H26 28 0.06 43 CT2 1 MIM C17 29 -0.12 44 HA 1 MIM H27 29 0.06 45 HA 1 MIM H28 29 0.06 46 CT3 1 MIM C18 30 -0.21 47 HA 1 MIM H29 31 0.06 48 HA 1 MIM H30 32 0.06 49 HA 1 MIM H31 33 0.06 [bonds] ; ai aj 1 2 2 3 2 4 4 5 5 6 5 7 5 8 4 9 9 10 9 11 11 12 11 1 1 13 13 14 13 15 13 16 16 17 16 18 16 19 19 20 19 21 19 22 22 23 22 24 22 25 25 26 25 27 25 28 28 29 28 30 28 31 31 32 31 33 31 34 34 35 34 36 34 37 37 38 37 39 37 40 40 41 40 42 40 43 43 44 43 45 43 46 46 47 46 48 46 49 [angles] ; ai aj ak 1 2 3 1 2 4 2 1 13 2 1 11 2 4 5 3 2 4 3 2 1 4 5 6 4 5 7 4 5 8 4 9 10 4 9 11 5 4 2 5 4 9 6 5 4 7 5 4 8 5 4 6 5 7 6 5 8 7 5 8 9 11 12 9 11 1 10 9 11 11 1 13 12 11 1 1 13 16 1 13 14 1 13 15 13 1 2 13 16 19 13 16 17 13 16 18 14 13 15 14 13 16 15 13 16 16 19 22 16 19 20 16 19 21 17 16 18 17 16 19 18 16 19 19 22 25 19 22 23 19 22 24 20 19 21 20 19 22 21 19 22 22 25 28 22 25 26 22 25 27 23 22 24 23 22 25 24 22 25 25 28 31 25 28 29 25 28 30 26 25 27 26 25 28 27 25 28 28 31 34 28 31 32 28 31 33 29 28 30 29 28 31 30 28 31 31 34 37 31 34 35 31 34 36 32 31 33 32 31 34 33 31 34 34 37 40 34 37 38 34 37 39 35 34 36 35 34 37 36 34 37 37 40 43 37 40 41 37 40 42 38 37 39 38 37 40 39 37 40 40 43 46 40 43 44 40 43 45 41 40 42 41 40 43 42 40 43 43 46 47 43 46 48 43 46 49 44 43 45 44 43 46 45 43 46 47 46 48 47 46 49 48 46 49 [dihedrals] ;ai aj ak al 1 2 4 5 1 11 9 10 1 11 9 4 1 13 16 17 1 13 16 18 1 13 16 19 2 4 5 6 2 4 5 7 2 4 5 8 2 4 9 10 2 4 9 11 2 1 13 16 2 1 13 14 2 1 13 15 3 2 1 13 3 2 4 5 4 2 1 13 4 9 11 12 4 9 11 1 5 4 9 10 5 4 9 11 6 5 4 9 7 5 4 9 8 5 4 9 9 11 1 13 10 9 11 12 11 1 13 14 11 1 13 15 11 1 13 16 12 11 1 13 13 16 19 22 13 16 19 20 13 16 19 21 14 13 16 19 14 13 16 17 14 13 16 18 15 13 16 19 15 13 16 17 15 13 16 18 16 19 22 25 16 19 22 23 16 19 22 24 17 16 19 22 17 16 19 20 17 16 19 21 18 16 19 22 18 16 19 20 18 16 19 21 19 22 25 28 19 22 25 26 19 22 25 27 20 19 22 25 20 19 22 23 20 19 22 24 21 19 22 25 21 19 22 23 21 19 22 24 22 25 28 31 22 25 28 29 22 25 28 30 23 22 25 28 23 22 25 26 23 22 25 27 24 22 25 28 24 22 25 26 24 22 25 27 25 28 31 34 25 28 31 32 25 28 31 33 26 25 28 31 26 25 28 29 26 25 28 30 27 25 28 31 27 25 28 29 27 25 28 30 28 31 34 37 28 31 34 35 28 31 34 36 29 28 31 34 29 28 31 32 29 28 31 33 30 28 31 34 30 28 31 32 30 28 31 33 31 34 37 40 31 34 37 38 31 34 37 39 32 31 34 37 32 31 34 35 32 31 34 36 33 31 34 37 33 31 34 35 33 31 34 36 34 37 40 43 34 37 40 41 34 37 40 42 35 34 37 40 35 34 37 38 35 34 37 39 36 34 37 40 36 34 37 38 36 34 37 39 37 40 43 46 37 40 43 44 37 40 43 45 38 37 40 43 38 37 40 41 38 37 40 42 39 37 40 43 39 37 40 41 39 37 40 42 40 43 46 47 40 43 46 48 40 43 46 49 41 40 43 46 41 40 43 44 41 40 43 45 42 40 43 46 42 40 43 44 42 40 43 45 44 43 46 47 44 43 46 48 44 43 46 49 45 43 46 47 45 43 46 48 45 43 46 49 ; improper 2 1 4 3 9 11 4 10 11 9 1 12 4 9 2 5 1 11 2 13