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il.ff
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# il.ff, version 2023/09/11
# CL&P molecular force field for ionic liquids
# J.N. Canongia Lopes, Agilio Padua
# contributors: K. Shimizu, A. Podgorsek, F. Hammami, L. Gontrani, M. Mishra,
# C. Bernardes, K. Goloviznina
# questions to: [email protected]
#
# units: kJ/mol, A, deg
# bond and angle force constants are in the form k/2 (x - x0)^2
# use 'cons' to indicate constrained bonds and angles
# in improper dihedrals the central atom is the third in the list
#
# use with fftool to build input files for LAMMPS (or DLPOLY, GROMACS, OpenMM)
ATOMS
# typ m/u q/e pot pars
# alkyl groups OPLS-AA
CT CT 12.011 -0.18 lj 3.50 0.27614
CS CT 12.011 -0.12 lj 3.50 0.27614
CT2 CT 12.011 -0.12 lj 3.50 0.27614
CT3 CT 12.011 -0.06 lj 3.50 0.27614
HC HC 1.008 0.06 lj 2.50 0.12552
# aromatic OPLS-AA
CA CA 12.011 -0.115 lj 3.55 0.29288
HA HA 1.008 0.115 lj 2.42 0.12552
# side chains on imidazolium, ammonium, pyrrolidinium
C1 CT 12.011 -0.17 lj 3.50 0.27614
# C1A for polarisable FF in side chain > methyl
C1A CT 12.011 -0.17 lj 3.50 0.27614
H1 HC 1.008 0.13 lj 2.50 0.12552
C2 CT 12.011 0.01 lj 3.50 0.27614
CE CT 12.011 -0.05 lj 3.50 0.27614
# dialkylimidazolium JPCB 108 (2004) 2038
CR CR 12.011 -0.11 lj 3.55 0.29288
CW CW 12.011 -0.13 lj 3.55 0.29288
HCR HA 1.008 0.21 lj 2.42 0.12552
HCW HA 1.008 0.21 lj 2.42 0.12552
NA NA 14.007 0.15 lj 3.25 0.71128
# alkylimidazolium JPCB 110 (2006) 19586
CRH CR 12.011 0.00 lj 3.55 0.29288
NAH NA 14.007 -0.21 lj 3.25 0.71128
CWH CW 12.011 -0.03 lj 2.93 0.29288
HNA HA 1.008 0.37 lj 0.00 0.00000
# dialkylmethylmidazolium JPCB 112 (2008) 5039
CRM CR 12.011 0.19 lj 3.55 0.29288
NAM NA 14.007 0.04 lj 3.25 0.71128
CCR CT 12.011 -0.26 lj 3.50 0.27614
# benzylimidazolium JPCB 117 (2013) 7416 (OPLS-AA benzyl ok)
C1T CT 12.011 0.039 lj 3.50 0.27614
# toluene JACS 118 (1996) 11217; JCC 25 (2004) 1322
CAP CA 12.011 -0.154 lj 3.55 0.29288
CAM CA 12.011 -0.146 lj 3.55 0.29288
CAO CA 12.011 -0.146 lj 3.55 0.29288
CAT CA 12.011 -0.081 lj 3.55 0.29288
# CTT CT 12.011 -0.197 lj 3.50 0.27614
HAT HA 1.008 0.148 lj 2.42 0.12552
HT HC 1.008 0.092 lj 2.42 0.12552
# pyridinium JPCB 110 (2006) 19586
NAP NA 14.007 0.15 lj 3.25 0.71128
CAPO CA 12.011 0.00 lj 3.55 0.29288
CAPM CA 12.011 -0.07 lj 3.55 0.29288
CAPP CA 12.011 0.02 lj 3.55 0.29288
HAP HA 1.008 0.15 lj 2.42 0.12552
# isoquinolinium
NAQ NA 14.007 0.305 lj 3.25 0.71128
CAQ CA 12.011 0.185 lj 3.55 0.29288
# imidazolium fluoroalkyl JPCB 114 (2010) 3592
# fluoroalkyl OPLS-AA JPCA 105 (2001) 4118
C1H CT 12.011 -0.05 lj 3.50 0.27614
CFH CF 12.011 0.12 lj 3.50 0.27614
CTF CF 12.011 0.36 lj 3.50 0.27614
CSF CF 12.011 0.24 lj 3.50 0.27614
F F 18.998 -0.12 lj 2.95 0.22175
# ammonium, pyrrolidinium JPCB 108 (2004) 16893
N4 NT 14.007 0.12 lj 3.25 0.71128
N3 NT 14.007 0.03 lj 3.25 0.71128
H3 HN 1.008 0.31 lj 0.00 0.00000
# alcohols OPLS-AA JACS 118 (1996) 11225; JPC 100 (1996) 18010
CTO CT 12.011 0.145 lj 3.50 0.27614
H1O HC 1.008 0.040 lj 2.50 0.12552
OH OH 15.999 -0.683 lj 3.12 0.71128
HO HO 1.008 0.418 lj 0.00 0.00000
# alkoxy imidazolium JPCB 114 (2010) 3595
C2O CT 12.011 0.275 lj 3.50 0.27614
# guanidinium
NG NG 14.007 -0.94 lj 3.25 0.71128
CG CG 12.011 1.06 lj 2.25 0.20900
HG HG 1.008 0.46 lj 0.00 0.00000
# phosphonium OPLS-AA, JPCB 110 (2006) 19586
P3 PT 30.974 0.68 lj 3.74 0.83680
C1P CT 12.011 -0.31 lj 3.50 0.27614
C1PS CT 12.011 -0.18 lj 3.50 0.27614
# ethers OPLS-AA JACS 118 (1996) 11225; JPC 100 (1996) 18010
CSO CT 12.011 0.14 lj 3.50 0.27614
C3O CT 12.011 0.11 lj 3.50 0.27614
HY HC 1.008 0.03 lj 2.50 0.12552
OY OY 15.999 -0.40 lj 2.90 0.58576
# lithium cation Aqvist
Li Li 6.941 +1.00 lj 2.126 0.07648
# sodium cation
Na Na 22.990 +1.00 lj 3.33 0.01160
# tetrafluoroborate anion
B B 10.811 0.96 lj 3.58 0.39750
FB F 18.998 -0.49 lj 3.12 0.25520
# hexafluorophosphate JCSPerkin2 (1999) 2365
P P 30.974 1.34 lj 3.74 0.83680
FP F 18.998 -0.39 lj 3.12 0.25520
# chloride JPCB 108 (2004) 2038
#Cl Cl 35.453 -1.00 lj 3.65 0.83000
# chloride OPLS
Cl Cl 35.453 -1.00 lj 4.41724 0.492833
# bromide JPCB 110 (2006) 19586
#Br Br 79.904 -1.00 lj 3.97 0.86000
# bromide OPLS
Br Br 79.904 -1.00 lj 4.62376 0.376560
# bistriflamide JPCB 108 (2004) 16893, PCCP 43 (2017) 29617
CBT CF 12.011 0.35 lj 3.50 0.27614
SBT SB 32.066 1.02 lj 3.55 1.04600
NBT NB 14.000 -0.66 lj 3.25 0.71128
OBT OB 15.999 -0.53 lj 3.15 0.83736
F1 FB 18.998 -0.16 lj 3.118 0.25540
# triflate PCCP 43 (2017) 29617
OTF OB 15.999 -0.63 lj 3.15 0.83736
# longer perfluoroalkanesulfonylamides
C1F CF 12.011 0.19 lj 3.50 0.27614
CEF CF 12.011 0.36 lj 3.50 0.27614
# bis(fluorosulfonyl)amide PCCP 43 (2017) 29617
FSI FB 18.998 -0.13 lj 3.118 0.25540
# dicyanamide JPCB 110 (2006) 19586
N3A N3 14.000 -0.76 lj 3.25 0.71128
CZA CZ 12.011 0.64 lj 3.30 0.27614
NZA NZ 14.001 -0.76 lj 3.20 0.71128
# acetate, carboxylates OPLS-AA
O2 O2 15.999 -0.80 lj 2.96 0.87864
CO2 CO 12.011 0.70 lj 3.75 0.43932
CTA CT 12.011 -0.28 lj 3.50 0.27614
C2C CT 12.011 -0.22 lj 3.50 0.27614
C3C CT 12.011 -0.16 lj 3.50 0.27614
# isovalerate
C2V CT 12.011 -0.30 lj 3.50 0.27614
C3V CT 12.011 0.42 lj 3.50 0.27614
CTV CT 12.011 -0.38 lj 3.50 0.27614
# phenylacetate
CPH CA 12.011 0.163 lj 3.55 0.29288
# p-methyl benzoate
CBI CA 12.011 -0.040 lj 3.55 0.29288
CBP CA 12.011 0.064 lj 3.55 0.29288
# trifluorocetate PCCP 17 (2015) 22321
O2F OC 15.999 -0.75 lj 2.96 0.87864
CFA CF 12.011 0.40 lj 3.50 0.27614
FFA F 18.998 -0.20 lj 2.95 0.22175
# alkylsulfates JPCB 112 (2008) 5039
SO SO 32.066 1.18 lj 3.55 1.04600
OS4 OS 15.999 -0.65 lj 3.15 0.83700
OC4 OC 15.999 -0.45 lj 2.90 0.58600
CS4 CT 12.011 0.22 lj 3.50 0.27600
HS4 HC 1.008 0.00 lj 2.50 0.12600
# alkylsulfonates JPCB 112 (2008) 5039
OS3 OS 15.999 -0.68 lj 3.15 0.83700
CS3 CT 12.011 -0.14 lj 3.50 0.27600
HS3 HC 1.008 0.00 lj 2.50 0.12600
# thiocyanate JCP 128 (2008) 154504
SK SK 32.066 -0.72 lj 3.55 1.04600
CK CK 12.011 0.44 lj 3.40 0.35980
NK NK 14.001 -0.72 lj 3.25 0.71128
# tricyanomethanide OPLS nitriles, our charges
C3A C3A 12.011 -0.910 lj 3.55 0.29288
CN CN 12.011 0.655 lj 3.30 0.27614
NC NC 14.001 -0.685 lj 3.20 0.71128
# tosylate OPLS toluene, SO3- JPCB 112 (2008) 5039, our charges
CAPS CA 12.011 -0.140 lj 3.55 0.29288
CAMS CA 12.011 0.000 lj 3.55 0.29288
CAOS CA 12.011 -0.270 lj 3.55 0.29288
CATS CA 12.011 0.157 lj 3.55 0.29288
CTTS CT 12.011 -0.197 lj 3.50 0.27614
HATS HA 1.008 0.100 lj 2.42 0.12552
HTS HC 1.008 0.060 lj 2.42 0.12552
BONDS
# i j pot re/A kr/kJmol-1
# alkanes OPLS-AA JACS118(1996)11225, JPC100(1996)18010
HC CT cons 1.090 2845.0
CT CT harm 1.529 2242.0
# aromatics AMBER JACS 117(1995)5179
CA CA harm 1.400 3924.6
CA HA cons 1.080 3071.1
# toluene AMBER JACS 117(1995)5179
CA CT harm 1.510 2652.7
# pyridinium JPCB110(2006)19586
CA NA harm 1.340 4042.0
# dialkylimidazolium JPCB108(2004)2038
CR HA cons 1.080 2845.0
CW HA cons 1.080 2845.0
CR NA harm 1.315 3992.0
CW NA harm 1.378 3574.0
CW CW harm 1.341 4352.0
NA CT harm 1.466 2820.0
# alkylimidazolium JPCB 110 (2006) 19586
HA NA harm 1.010 3632.0
# dialkylimethylmidazolium JPCB112(2008)5039
CR CT harm 1.510 2653.0
# fluoroalkyl JPCA105(2001)4118, JPCA106(2002)10116
CT CF harm 1.529 2242.6
F CF harm 1.332 3071.1
CF CF harm 1.529 2242.6
# ammonium, pyrrolidinium OPLS-AA JACS121(1999)4827, AMBER
NT CT harm 1.448 3196.6
HN NT cons 1.010 3632.0
# guanidinium
HG NG cons 1.010 3632.0
NG CG harm 1.340 4027.7
# phosphonium OPLS-AA JPCB110(2006)19586
PT CT harm 1.81 1775.0
# ethers OPLS-AA JACS 118 (1996) 11225; JPC 100 (1996) 18010
CT OY harm 1.410 2677.8
# hydroxyl OPLS-AA JACS 118(1996)11225, JPC 100(1996)18010
CT OH harm 1.410 2677.8
HO OH cons 0.945 4627.5
# tetrafluoroborate
B F harm 1.394 3235.0
# hexafluorophosphate JCSPerkin2(1999)2365
P F harm 1.606 3100.0
# triflate and bistriflamide JPCB108(2004)16893
FB CF harm 1.323 3698.0
CF SB harm 1.818 1950.0
SB OB harm 1.437 5331.0
NB SB harm 1.570 3137.0
# bis(fluorosulfonyl)amide
FB SB harm 1.575 1879.0
# dicyanamide JPCB110(2006)19586
N3 CZ harm 1.310 4206.0
CZ NZ harm 1.157 5439.2
# acetate, carboxylates
CO O2 harm 1.250 5489.0
CT CO harm 1.522 2653.0
# benzoate OPLS
CA CO harm 1.490 3347.2
# alkylsulfates JPCB112(2008)5039
CT OC harm 1.402 745.8
OS SO harm 1.455 5331.0
OC SO harm 1.633 1789.6
# alkylsulfonates JPCB112(2008)
CT SO harm 1.792 1970.0
# thiocyanate JCP128(2008)154504, our MP2
SK CK harm 1.67 2836.8
CK NK harm 1.19 12221.5
# tricyanomethanide MG Martin STTR report 2008
#C3A CN harm 1.408 1799.12
#CN NC harm 1.167 5062.64
# tricyanomethanide OPLS nitriles
C3A CN harm 1.412 3347.2
CN NC harm 1.157 5439.2
# tosylate JPCB 112 (2008) 5039
CA SO harm 1.797 1970.0
ANGLES
# i j k pot th/deg ka/kjmol-1
# alkyl OPLS-AA JACS118(1996)11225, JPC100(1996)18010
CT CT CT harm 112.7 488.3
CT CT HC harm 110.7 313.8
HC CT HC harm 107.8 276.1
# aromatics AMBER JACS 117(1995)5179
CA CA HA harm 120.0 292.9
CA CA CA harm 120.0 527.2
# toluene AMBER JACS 117(1995)5179
CA CA CT harm 120.0 585.8
CA CT HC harm 109.5 418.4
# pyridinium JPCB110(2006)19586
CA NA CA harm 120.4 585.8
CA NA CT harm 119.8 585.8
CA CA NA harm 120.0 585.8
NA CA HA harm 120.0 292.9
# dialkylimidazolium JPCB108(2004)2038
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
# alkylimidazolium JPCB 110 (2006) 19586
CR NA HA harm 125.4 292.9
CW NA HA harm 126.6 292.9
# dialkylimethylmidazolium JPCB112(2008)5039
CT CR NA harm 125.8 585.8
CR CT HC harm 110.7 313.8
# benzylimidazolium AMBER
NA CT CA harm 111.2 669.4
# fluoroalkyl JPCA105(2001)4118, JPCA106(2002)10116
HC CT CF harm 110.7 313.8
F CF CT harm 109.5 418.4
CT CF CF harm 112.7 488.3
CT CT CF harm 112.7 488.3
F CF F harm 109.1 644.3
F CF CF harm 109.5 418.4
CF CF CF harm 112.7 488.3
# ammonium, pyrrolidinium OPLS-AA JACS121(1999)4827, AMBER
NT CT CT harm 109.5 470.3
CT NT CT harm 107.2 433.5
HC CT NT harm 109.5 292.9
HN NT CT harm 109.5 292.9
# guanidinium
CG NG HG harm 121.6 293.1
HG NG HG harm 116.8 293.1
NG CG NG harm 120.0 586.2
# phosphonium OPLS-AA, JPCB110(2006)19586
CT PT CT harm 109.5 607.8
HC CT PT harm 110.1 389.9
CT CT PT harm 115.2 509.1
# ethers OPLS-AA JACS 118 (1996) 11225; JPC 100 (1996) 18010
CT CT OY harm 109.5 418.4
HC CT OY harm 109.5 292.9
CT OY CT harm 109.5 502.1
# hydroxyl JACS 118(1996)11225, JPC 100(1996)18010
CT CT OH harm 109.5 418.4
HC CT OH harm 109.5 292.9
CT OH HO harm 108.5 460.2
# tetrafluoroborate anion
F B F harm 109.5 669.5
# hexafluorophosphate JCSPerkin2(1999)2365
F P F harm 90.0 1165.0
# triflate and bistriflamide JPCB108(2004)16893
FB CF FB harm 107.1 781.0
FB CF SB harm 111.7 694.0
OB SB OB harm 118.5 969.0
CF SB OB harm 102.6 870.0
NB SB OB harm 113.6 789.0
NB SB CF harm 103.5 764.0
SB NB SB harm 125.6 671.0
# longer perfluoroalkanesulfonylamides
SB CF CF harm 115.9 418.4
FB CF CF harm 109.5 418.4
# bis(fluorosulfonyl)amide
FB SB OB harm 104.1 1077.0
FB SB NB harm 103.0 902.0
# dicyanamide JPCB110(2006)19586
CZ N3 CZ harm 118.5 362.0
N3 CZ NZ harm 175.2 425.0
# acetate, carboxylates OPLS-AA
O2 CO O2 harm 126.0 669.4
CT CO O2 harm 117.0 585.8
HC CT CO harm 109.5 292.9
CT CT CO harm 111.1 527.2
# benzoate OPLS-AA
CA CO O2 harm 117.0 586.2
CA CA CO harm 120.0 711.3
# phenylacetate ion OPLS-AA
CA CT CO harm 112.0 527.2
# trifluoroacetate OPLS-AA
F CF CO harm 109.5 418.4
CF CO O2 harm 117.0 585.8
# alkylsulfates JPCB112(2008)5039
OS SO OS harm 114.0 969.0
OC SO OS harm 103.5 1239.6
CT OC SO harm 116.6 300.5
HC CT OC harm 109.7 488.7
CT CT OC harm 107.8 765.6
# alkylsulfonates JPCB112(2008)5039
CT SO OS harm 104.5 870.0
HC CT SO harm 107.3 390.3
CT CT SO harm 113.3 583.0
# thiocyanate JCP128(2008)154504
SK CK NK harm 180.0 651.9
# tricyanomethanide OPLS nitriles
C3A CN NC harm 180.0 1255.2
CN C3A CN harm 120.0 585.8
# tosylate OPLS, JPCB 112 (2008) 5039
CA CA SO harm 120.5 711.28
CA SO OS harm 104.2 870.0
DIHEDRALS
# i j k l pot v1 v2 v3 v4
# alkanes OPLS-AA JACS 118 (1996) 11225; JPC 100 (1996) 18010
HC CT CT HC opls 0.0000 0.0000 1.2552 0.0000
CT CT CT HC opls 0.0000 0.0000 1.2552 0.0000
CT CT CT CT opls 5.4392 -0.2092 0.8368 0.0000
# aromatics AMBER JACS 117 (1995) 5179
CA CA CA CA opls 0.0000 30.3340 0.0000 0.0000
CA CA CA HA opls 0.0000 30.3340 0.0000 0.0000
HA CA CA HA opls 0.0000 30.3340 0.0000 0.0000
# toluene AMBER JACS 117 (1995) 5179
CT CA CA CA opls 0.0000 30.3340 0.0000 0.0000
CT CA CA HA opls 0.0000 30.3340 0.0000 0.0000
# CA CA CT HC opls 0.0000 0.0000 0.0000 0.0000
# pyridinium JPCB 110 (2006) 19586
NA CA CA CA opls 0.0000 30.3340 0.0000 0.0000
NA CA CA HA opls 0.0000 30.3340 0.0000 0.0000
CA NA CA CA opls 0.0000 12.5520 0.0000 0.0000
CA NA CA HA opls 0.0000 12.5520 0.0000 0.0000
CT NA CA CA opls 0.0000 12.5520 0.0000 0.0000
CT NA CA HA opls 0.0000 12.5520 0.0000 0.0000
CA NA CT HC opls 0.0000 0.0000 0.0000 0.0000
CA NA CT CT opls 0.0000 1.0920 0.0000 0.7930
# dialkylimidazolium JPCB 108 (2004) 2038
CW NA CR NA opls 0.0000 19.4600 0.0000 0.0000
CW NA CR HA opls 0.0000 19.4600 0.0000 0.0000
CT NA CR NA opls 0.0000 19.4600 0.0000 0.0000
CT NA CR HA opls 0.0000 19.4600 0.0000 0.0000
CR NA CW CW opls 0.0000 12.5520 0.0000 0.0000
CR NA CW HA opls 0.0000 12.5520 0.0000 0.0000
CT NA CW CW opls 0.0000 12.5520 0.0000 0.0000
CT NA CW HA opls 0.0000 12.5520 0.0000 0.0000
NA CW CW NA opls 0.0000 44.9800 0.0000 0.0000
NA CW CW HA opls 0.0000 44.9800 0.0000 0.0000
HA CW CW HA opls 0.0000 44.9800 0.0000 0.0000
CW NA CT HC opls 0.0000 0.0000 0.5190 0.0000
CR NA CT HC opls 0.0000 0.0000 0.0000 0.0000
CW NA CT CT opls -7.1535 6.1064 0.7939 0.0000
CR NA CT CT opls -5.2691 0.0000 0.0000 0.0000
NA CT CT CT opls -7.4797 3.1642 -1.2026 0.0000
NA CT CT HC opls 0.0000 0.0000 0.3670 0.0000
# alkylimidazolium JPCB 110 (2006) 19586
HA NA CR NA opls 0.0000 19.4600 0.0000 0.0000
HA NA CR HA opls 0.0000 19.4600 0.0000 0.0000
HA NA CW CW opls 0.0000 12.5500 0.0000 0.0000
HA NA CW HA opls 0.0000 12.5500 0.0000 0.0000
# dialkylimethylmidazolium JPCB 112 (2008) 5039
CW NA CR CT opls 0.0000 19.4600 0.0000 0.0000
CT NA CR CT opls 0.0000 19.4600 0.0000 0.0000
NA CR CT HC opls 0.0000 0.0000 0.0000 0.0000
# benzylimidazolium AMBER wildcards
# NA CT CA CA opls 0.0000 0.0000 0.0000 0.0000
# CA CT NA CR opls 0.0000 0.0000 0.0000 0.0000
# fluoroalkyl JPCA 105 (2001) 4118; JPCA 106 (2002) 10116
F CF CT HC opls 0.0000 0.0000 1.2134 0.0000
F CF CT CT opls 0.0000 0.0000 1.9372 0.0000
F CF CF CT opls 0.0000 0.0000 2.7656 0.0000
HC CT CT CF opls 0.0000 0.0000 0.5565 0.0000
HC CT CF CF opls 0.0000 0.0000 0.7573 0.0000
CF CF CF CT opls 14.6750 -0.9179 -2.8980 -2.0174
CF CF CT CT opls -0.5881 -0.7642 -0.3170 -0.3179
CF CT CT NA opls 0.0000 0.0000 0.0000 0.0000
F CF CF F opls -10.4600 0.0000 1.0460 0.0000
F CF CF CF opls 1.2552 0.0000 1.6736 0.0000
CF CF CF CF opls 27.7064 3.9664 -5.8074 -8.8617
# ammonium, pyrrolidinium OPLS-AA JACS 121 (1999) 4827
HC CT CT NT opls -4.2384 -2.9665 1.9790 0.0000
CT CT CT NT opls 10.0081 -2.8200 2.3012 0.0000
CT NT CT CT opls 1.7405 -0.5356 2.9079 0.0000
HC CT NT CT opls 0.0000 0.0000 2.3430 0.0000
HN NT CT HC opls 0.0000 0.0000 1.6736 0.0000
HN NT CT CT opls -0.7950 -1.7447 1.7489 0.0000
# cholinium: unpublished
OH CT CT NT opls -44.0515 -5.4349 0.0000 0.0000
# OH CT CT NT opls -44.0515 -5.0148 0.0000 -3.1510
# guanidinium
HG NG CG NG opls 0.0000 16.3285 0.0000 0.0000
# phosphonium OPLS-AA, JPCB 110 (2006) 19586
CT PT CT HC opls 0.0000 0.0000 0.9270 0.0000
CT PT CT CT opls 0.0000 0.0000 1.1330 0.0000
PT CT CT HC opls 0.0000 0.0000 0.4650 0.0000
PT CT CT CT opls -3.2480 0.9880 -0.7150 0.0000
# ethers OPLS-AA JACS 118 (1996) 11225; JPC 100 (1996) 18010;
CT CT CT OY opls 7.1588 -2.0920 2.7740 0.0000
CT CT OY CT opls 2.7196 -1.0460 2.8033 0.0000
OY CT CT OY opls -2.3012 0.0000 0.0000 0.0000
CT OY CT HC opls 0.0000 0.0000 3.1798 0.0000
HC CT CT OY opls 0.0000 0.0000 1.9581 0.0000
# alkoxy phosphonium: unpublished
OY CT CT PT opls -16.8287 1.8080 1.3519 -2.6634
# hydroxyl JACS 118 (1996) 11225; AMBER98 (OCCO) 117 (1995) 5179
HC CT OH HO opls 0.0000 0.0000 1.8828 0.0000
CT CT OH HO opls -1.4895 -0.7280 2.0585 0.0000
HC CT CT OH opls 0.0000 0.0000 1.9581 0.0000
OH CT CT OH opls 0.0000 -9.8324 1.2050 0.0000
# triflate and bistriflamide JPCB 108 (2004) 16893
OB SB CF FB opls 0.0000 0.0000 1.4510 0.0000
NB SB CF FB opls 0.0000 0.0000 1.3220 0.0000
OB SB NB SB opls 0.0000 0.0000 -0.0150 0.0000
SB NB SB CF opls 32.7730 -10.4200 -3.1950 0.0000
# longer perfluoroalkanesulfonylamides
F CF CF FB opls -10.4600 0.0000 1.0460 0.0000
SB CF CF FB opls 0.0000 0.0000 1.4530 0.0000
SB CF CF F opls 0.0000 0.0000 1.4530 0.0000
OB SB CF CF opls 0.0000 0.0000 -0.7400 0.0000
NB SB CF CF opls -3.0940 0.0000 0.0000 0.0000
SB CF CF CF opls 50.0900 0.0000 -4.6260 -4.0080
# bis(fluorosulfonyl)amide
FB SB NB SB opls 11.4450 -15.1860 -3.2120 0.0000
# dicyanamide JPCB 110 (2006) 19586
# NZ CZ N3 CZ opls 4.0800 0.0000 0.0000 0.0000
# acetate, carboxylates OPLS-AA
HC CT CO O2 opls 0.0000 0.0000 0.0000 0.0000
CT CT CO O2 opls 0.0000 3.4309 0.0000 0.0000
HC CT CT CO opls 0.0000 0.0000 -0.9414 0.0000
CT CT CT CO opls -13.3260 -3.4518 2.0627 0.0000
# benzoate OPLS-AA
CA CA CA CO opls 0.0000 30.3340 0.0000 0.0000
HA CA CA CO opls 0.0000 30.3340 0.0000 0.0000
CA CA CO O2 opls 0.0000 8.7864 0.0000 0.0000
# phenylacetate ion (OPLS) us
#CA CT CO O2 opls 0.0000 2.2845 0.0000 0.0000
CA CT CO O2 opls 0.8296 1.7843 0.0000 -0.8589
CA CA CT CO opls 0.0000 0.8473 0.0000 -1.7213
# trifluoroacetate
F CF CO O2 opls 0.0000 0.0000 0.0000 0.0000
# alkylsulfates JPCB 112 (2008) 5039
OS SO OC CT opls 0.0000 0.0000 2.4815 0.0000
SO OC CT HC opls 0.0000 0.0000 1.6858 0.0000
SO OC CT CT opls -6.0142 -3.1133 1.4941 0.0000
OC CT CT HC opls 0.0000 0.0000 2.0698 0.0000
OC CT CT CT opls 4.3893 -1.8273 2.9705 0.0000
# alkylsulfonates JPCB 112 (2008) 5039
OS SO CT HC opls 0.0000 0.0000 1.6250 0.0000
OS SO CT CT opls 0.0000 0.0000 1.3938 0.0000
SO CT CT HC opls 0.0000 0.0000 1.3797 0.0000
SO CT CT CT opls -16.1000 -2.0046 0.7674 0.0000
# dicyanamide & tricyanomethanide
NZ CZ N3 CZ opls 0.0000 0.0000 0.0000 0.0000
NC CN C3A CN opls 0.0000 0.0000 0.0000 0.0000
# tosylate our MP2, OPLS aromatics
CA CA SO OS opls 0.0000 0.0000 0.0000 0.0000
SO CA CA CA opls 0.0000 30.3340 0.0000 0.0000
SO CA CA HA opls 0.0000 30.3340 0.0000 0.0000
HC CT CA CA opls 0.0000 0.0000 0.0000 0.0000
IMPROPER
# improper C aromatics AMBER JACS 117 (1995) 5179
CA CA CA HA opls 0.0000 9.2048 0.0000 0.0000
CA CA CA CA opls 0.0000 9.2048 0.0000 0.0000
CA CA CA CT opls 0.0000 9.2048 0.0000 0.0000
CA CA NA CT opls 0.0000 9.2048 0.0000 0.0000
CA NA CA HA opls 0.0000 9.2048 0.0000 0.0000
# improper imidazolium ring AMBER JACS 117 (1995) 5179
CR CW NA CT opls 0.0000 8.3680 0.0000 0.0000
CR CW NA HA opls 0.0000 8.3680 0.0000 0.0000
NA NA CR HA opls 0.0000 9.2048 0.0000 0.0000
NA NA CR CT opls 0.0000 9.2048 0.0000 0.0000
NA CW CW HA opls 0.0000 9.2048 0.0000 0.0000
# improper tricyanomethanide AMBER JACS 117 (1995) 5179
CN CN C3A CN opls 0.0000 9.2048 0.0000 0.0000
# improper carbonyl AMBER JACS 117 (1995 )5179
CT O2 CO O2 opls 0.0000 87.8640 0.0000 0.0000
O2 O2 CO CA opls 0.0000 87.8640 0.0000 0.0000
# improper guanidinium AMBER JACS 117 (1995 )5179
NG NG CG NG opls 0.0000 8.3680 0.0000 0.0000
CG HG NG HG opls 0.0000 9.2048 0.0000 0.0000
# tosylate, benzoate aromatics AMBER JACS 117 (1995) 5179
CA CA CA SO opls 0.0000 9.2048 0.0000 0.0000
CA CA CA CO opls 0.0000 9.2048 0.0000 0.0000