# il.ff (kJ/mol, A, deg) # Molecular force field for ionic liquids # DL_POLY format except dihedral functions that may have 4 cosine terms. # A. Padua, J. Canongia Lopes, 01-06-2006 # questions to: agilio.padua@univ-bpclermont.fr # latest version donwloadable at: http://therm10.univ-bpclermont.fr/~apadua/ ATOMS # i m/amu q/e field sig eps # dialkylimidazolium JPCB108:2038 (2004) C1 12.011 -0.17 lj 3.50 0.27614 0.0 C2 12.011 0.01 lj 3.50 0.27614 0.0 CE 12.011 -0.05 lj 3.50 0.27614 0.0 CS 12.011 -0.12 lj 3.50 0.27614 0.0 CT 12.011 -0.18 lj 3.50 0.27614 0.0 CR 12.011 -0.11 lj 3.55 0.29288 0.0 CW 12.011 -0.13 lj 3.55 0.29288 0.0 HA 1.008 0.21 lj 2.42 0.12552 0.0 HCR 1.008 0.21 lj 2.42 0.12552 0.0 HCW 1.008 0.21 lj 2.42 0.12552 0.0 HC 1.008 0.06 lj 2.50 0.12552 0.0 H1 1.008 0.13 lj 2.50 0.12552 0.0 NA 14.007 0.15 lj 3.25 0.71128 0.0 # alkylimidazolium NAH 14.007 -0.21 lj 3.25 0.71128 0.0 CRH 12.011 0.00 lj 3.55 0.29288 0.0 CWH 12.011 -0.03 lj 3.55 0.29288 0.0 HNA 1.008 0.37 lj 0.00 0.00000 0.0 # pyridinium JCSPerkin2:2365(1999) NAP 14.007 0.15 lj 3.25 0.71128 0.0 CA1 12.011 0.00 lj 3.55 0.29288 0.0 CA2 12.011 -0.07 lj 3.55 0.29288 0.0 CA3 12.011 0.02 lj 3.55 0.29288 0.0 HAP 1.008 0.15 lj 2.42 0.12552 0.0 # ammonium (also pyrrolidinium) OPLS-AA JACS121:4827(1999), AMBER N3 14.007 0.12 lj 3.25 0.71128 0.0 H 1.008 0.13 lj 2.50 0.12552 0.0 # phosphonium OPLS-AA P3 30.974 0.68 lj 3.74 0.8368 0.0 C1P 12.011 -0.31 lj 3.50 0.27614 0.0 # tetrafluoroborate anion B 10.811 0.96 lj 3.58 0.3975 0.0 FB 18.998 -0.49 lj 3.12 0.2552 0.0 # hexafluorophosphate JCSPerkin2:2365(1999) P 30.974 1.34 lj 3.74 0.8368 0.0 F 18.998 -0.39 lj 3.12 0.2552 0.0 # nitrate JPCB108:2038(2004) NN 14.007 0.95 lj 3.06 0.3380 0.0 ON 15.999 -0.65 lj 2.77 0.6100 0.0 # chloride JPCB108:2038(2004) Cl 35.453 -1.00 lj 3.65 0.8300 0.0 # bromide Br 79.904 -1.00 lj 3.97 0.8600 0.0 # triflate anion CTF 12.011 0.35 lj 3.50 0.27614 0.0 FTF 18.998 -0.16 lj 2.95 0.22175 0.0 STF 32.066 1.02 lj 3.55 1.04600 0.0 OTF 15.999 -0.63 lj 2.96 0.87864 0.0 # bistriflylamide CBT 12.011 0.35 lj 3.50 0.27614 0.0 FBT 18.998 -0.16 lj 2.95 0.22175 0.0 SBT 32.066 1.02 lj 3.55 1.04600 0.0 OBT 15.999 -0.53 lj 2.96 0.87864 0.0 NBT 14.000 -0.66 lj 3.25 0.71128 0.0 # dicyanamide N3 14.000 -0.76 lj 3.25 0.71128 0.0 CZA 12.011 0.64 lj 3.30 0.27614 0.0 NZA 14.000 -0.76 lj 3.20 0.71128 0.0 TRANSLATION # equivalence between atoms and labels in bonds, angles and dihedrals # this is because atoms that have the same role in bonds, angles and # dihedrals have many times different electrostatic charges and therefore # differrent labels for the purpose of nonbonded interactions HA HCW HA HCR HA HNA HA HAP HC H1 CT C1 CT C2 CT CE CT CS CT C1P CA CA1 CA CA2 CA CA3 CR CRH CW CWH NA NAH NA NAP BONDS # i j type re/A ka/kJmol-1 (negative means a rigid constraint) # alkanes OPLS-AA JACS118:11225(1996); JPC100:18010(1996) HC CT harm 1.090 -2845 CT CT harm 1.529 2242 # dialkylimidazolium JPCB108:2038(2004) CR HA harm 1.080 -2845 CW HA harm 1.080 -2845 CR NA harm 1.315 3992 CW NA harm 1.378 3574 CW CW harm 1.341 4352 NA CT harm 1.466 2820 # alkylimidazolium OPLS-AA NA HA harm 1.010 -3632 # pyridinium OPLS-AA Theochem424:145(1998) CA HA harm 1.080 -3071 CA CA harm 1.380 3925 CA NA harm 1.340 4042 NA CT harm 1.480 2820 # ammonium (also pyrrolidinium) OPLS-AA JACS121:4827(1999), AMBER N3 CT harm 1.471 3071 H N3 harm 1.010 -3632 # phosphonium OPLS-AA P3 CT harm 1.81 3550 # tetrafluoroborate B FB harm 1.394 3235 # hexafluorophosphate JCSPerkin2:2365(1999) P F harm 1.606 3100 # nitrate JPCB108:2038(2004) NN ON harm 1.226 5307 # triflate CTF FTF harm 1.323 3698 CTF STF harm 1.818 1950 STF OTF harm 1.437 5331 # bistriflylamide CBT FBT harm 1.323 3698 CBT SBT harm 1.818 1950 SBT OBT harm 1.437 5331 NBT SBT harm 1.570 3137 # dicyanamide N3 CZA harm 1.310 4206 CZA NZA harm 1.157 7746 ANGLES # i j k type th/deg ka/kjmol-1 # alkanes OPLS-AA JACS118:11225(1996); JPC100:18010(1996) CT CT CT harm 112.7 488.3 CT CT HC harm 110.7 313.8 HC CT HC harm 107.8 276.1 # dialkylimidazolium JPCB108:2038(2004) CW NA CR harm 108.0 585.8 CW NA CT harm 125.6 585.8 CR NA CT harm 126.4 585.8 NA CR HA harm 125.1 292.9 NA CR NA harm 109.8 585.8 NA CW CW harm 107.1 585.8 NA CW HA harm 122.0 292.9 CW CW HA harm 130.9 292.9 NA CT HC harm 110.7 313.8 NA CT CT harm 112.7 488.3 # alkylimlidazolium CR NA HA harm 125.4 292.9 CW NA HA harm 126.6 292.9 # pyridinium OPLS-AA Theochem424:145(1998), JCSPerkin2:2365(1999) CA CA CA harm 120.0 527.2 CA CA HA harm 120.0 292.9 CA CA NA harm 120.0 585.8 CA NA CA harm 120.4 585.8 CA NA CT harm 119.8 585.8 NA CA HA harm 120.0 292.9 NA CT HC harm 109.5 292.9 # ammonium (also pyrrolidinium) OPLS-AA JACS121:4827(1999), AMBER N3 CT CT harm 109.5 669.4 CT N3 CT harm 109.5 418.4 HC CT N3 harm 109.5 209.2 H N3 CT harm 109.5 418.4 # phosphosphonium OPLS-AA CT P3 CT harm 109.5 607.8 HC CT P3 harm 110.1 389.9 CT CT P3 harm 115.2 509.1 # tetrafluoroborate anion FB B FB harm 109.5 669.5 # hexafluorophosphate JCSPerkin2:2365(1999) F P F harm 90.0 1165 # nitrate JPCB108:2038(2004) ON NN ON harm 120.0 1011 # triflate FTF CTF FTF harm 107.1 781 FTF CTF STF harm 111.7 694 OTF STF OTF harm 115.3 969 CTF STF OTF harm 102.6 870 # bistriflylamide FBT CBT FBT harm 107.1 781 FBT CBT SBT harm 111.7 694 OBT SBT OBT harm 118.5 969 CBT SBT OBT harm 102.6 870 NBT SBT OBT harm 113.6 789 NBT SBT CBT harm 103.5 764 SBT NBT SBT harm 125.6 671 # dicyanamide CZA N3 CZA harm 118.5 362 N3 CZA NZA harm 175.2 425 DIHEDRALS # i j k l type v1 v2 v3 v4 # alkanes OPLS-AA JACS118:11225(1996); JPC100:18010(1996) HC CT CT HC cos3 0.0000 0.0000 1.3305 0.0000 CT CT CT HC cos3 0.0000 0.0000 1.5313 0.0000 CT CT CT CT cos3 7.2800 -0.6569 1.1673 0.0000 # dialkylimidazolium JPCB108:2038(2004) CW NA CR NA cos3 0.0000 19.4600 0.0000 0.0000 CW NA CR HA cos3 0.0000 19.4600 0.0000 0.0000 CT NA CR NA cos3 0.0000 19.4600 0.0000 0.0000 CT NA CR HA cos3 0.0000 19.4600 0.0000 0.0000 CR NA CW CW cos3 0.0000 12.5500 0.0000 0.0000 CR NA CW HA cos3 0.0000 12.5500 0.0000 0.0000 CT NA CW CW cos3 0.0000 12.5500 0.0000 0.0000 CT NA CW HA cos3 0.0000 12.5500 0.0000 0.0000 NA CW CW NA cos3 0.0000 44.9800 0.0000 0.0000 NA CW CW HA cos3 0.0000 44.9800 0.0000 0.0000 HA CW CW HA cos3 0.0000 44.9800 0.0000 0.0000 CW NA CT HC cos3 0.0000 0.0000 0.5190 0.0000 CR NA CT HC cos3 0.0000 0.0000 0.0000 0.0000 CW NA CT CT cos3 -7.1535 6.1064 0.7939 0.0000 CR NA CT CT cos3 -5.2691 0.0000 0.0000 0.0000 NA CT CT CT cos3 -7.4797 3.1642 -1.2026 0.0000 NA CT CT HC cos3 0.0000 0.0000 0.3670 0.0000 # improper dialkylimidazolium ring AMBER #CR CW NA C1 cos3 0.0000 8.3700 0.0000 0.0000 #NA NA CR HA cos3 0.0000 9.2000 0.0000 0.0000 #NA CW CW HA cos3 0.0000 9.2000 0.0000 0.0000 # alkylimidazolium ring AMBER HA NA CR NA cos3 0.0000 19.4600 0.0000 0.0000 HA NA CR HA cos3 0.0000 19.4600 0.0000 0.0000 HA NA CW CW cos3 0.0000 12.5500 0.0000 0.0000 HA NA CW HA cos3 0.0000 12.5500 0.0000 0.0000 # improper alkylimidazolium ring AMBER #CR CW NA HA cos3 0.0000 8.3700 0.0000 0.0000 # pyridinium AMBER (cycle) and us CA CA CA CA cos3 0.0000 30.3340 0.0000 0.0000 NA CA CA CA cos3 0.0000 30.3340 0.0000 0.0000 HA CA CA CA cos3 0.0000 30.3340 0.0000 0.0000 HA CA CA NA cos3 0.0000 30.3340 0.0000 0.0000 HA CA CA HA cos3 0.0000 30.3340 0.0000 0.0000 CA NA CA HA cos3 0.0000 12.5520 0.0000 0.0000 CT NA CA HA cos3 0.0000 12.5520 0.0000 0.0000 CA NA CA CA cos3 0.0000 12.5520 0.0000 0.0000 CT NA CA CA cos3 0.0000 12.5520 0.0000 0.0000 HC CT NA CA cos3 0.0000 0.0000 0.0000 0.0000 CT CT NA CA cos4 0.0000 1.1120 0.0000 0.6900 # improper pyridinium ring AMBER #CA CA CA HA cos3 0.0000 9.2000 0.0000 0.0000 #CA CA NA HA cos3 0.0000 9.2000 0.0000 0.0000 #CA CA NA CT cos3 0.0000 8.3700 0.0000 0.0000 # ammonium (also pyrrolidinium) OPLS-AA JACS121:4827(1999) HC CT CT N3 cos3 -4.2384 -2.9665 1.9790 0.0000 CT CT CT N3 cos3 10.0081 -2.8200 2.3012 0.0000 CT N3 CT CT cos3 1.7405 -0.5356 2.9079 0.0000 HC CT N3 CT cos3 0.0000 0.0000 2.3430 0.0000 H N3 CT HC cos3 0.0000 0.0000 0.0000 0.0000 H N3 CT CT cos3 0.0000 0.0000 0.0000 0.0000 # phosphonium OPLS-AA CT P3 CT HC cos3 0.0000 0.0000 0.9270 0.0000 CT P3 CT CT cos3 0.0000 0.0000 1.1330 0.0000 P3 CT CT HC cos3 0.0000 0.0000 0.4650 0.0000 P3 CT CT CT cos3 -3.2480 0.9880 -0.7150 0.0000 # triflate OTF STF CTF FTF cos3 0.0000 0.0000 1.4510 0.0000 # bistriflylamide OBT SBT CBT FBT cos3 0.0000 0.0000 1.4510 0.0000 NBT SBT CBT FBT cos3 0.0000 0.0000 1.3220 0.0000 OBT SBT NBT SBT cos3 0.0000 0.0000 -0.0150 0.0000 SBT NBT SBT CBT cos3 32.7730 -10.4200 -3.1950 0.0000 # dicyanamide NZA CZA N3 CZA cos3 4.0800 0.0000 0.0000 0.0000