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# il.ff (kJ/mol, A, deg), version 2013/10/08
# Molecular force field for ionic liquids
# DL_POLY format except dihedral functions that may have 4 cosine terms.
# K. Shimizu, A. Podgorsek, F. Hammami, L. Gontrani, M. Mishra
# J. Canongia Lopes, A. Padua
# questions to: [email protected]
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 JPCB110:19586(2006)
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
# dialkylmethylmidazolium JPCB112:5039(2008)
CRM 12.011 0.19 lj 3.55 0.29288 0.0
NAM 14.007 0.04 lj 3.25 0.71128 0.0
CCR 12.011 -0.26 lj 3.50 0.27614 0.0
# alkenylimidazolium OPLS-AA: unpublished
CM 12.011 -0.115 lj 3.55 0.31798 0.0
CMT 12.011 -0.230 lj 3.55 0.31798 0.0
HCM 1.008 0.115 lj 2.42 0.12552 0.0
CAL 12.011 0.170 lj 3.55 0.31798 0.0
HAL 1.008 -0.020 lj 2.42 0.12552 0.0
C1M 12.011 -0.04 lj 3.50 0.27614 0.0
# alcohols OPLS-AA JACS118:11225(1996); JPC100:18010(1996)
CTO 12.011 0.145 lj 3.50 0.27614 0.0
H1O 1.008 0.040 lj 2.50 0.12552 0.0
OH 15.999 -0.683 lj 3.12 0.71128 0.0
HO 1.008 0.418 lj 0.00 0.00000 0.0
# alkoxy imidazolium JPCB114:3592(2010)
C2O 12.011 0.275 lj 3.50 0.27614 0.0
# esters OPLS-AA JCC22:1340(2001)
CC 12.011 0.51 lj 3.75 0.43932 0.0
OC 15.999 -0.43 lj 2.96 0.87864 0.0
OS 15.999 -0.33 lj 3.00 0.71176 0.0
HOS 1.008 0.03 lj 2.42 0.06276 0.0
#CMO 12.011 0.16 lj 3.50 0.27614 0.0
CEO 12.011 0.19 lj 3.50 0.27614 0.0
# ether OPLS-AA
OE 15.999 -0.40 lj 2.96 0.87864 0.0
COE 12.011 0.11 lj 3.50 0.27614 0.0
C2E 12.011 0.27 lj 3.50 0.27614 0.0
# thiols OPLS-AA JACS118:11225(1996)
SH 32.066 -0.435 lj 3.55 1.04600 0.0
HS 1.008 0.255 lj 0.00 0.00000 0.0
CTS 12.011 0.060 lj 3.50 0.27614 0.0
# thioimidazolium
C2S 12.011 0.190 lj 3.50 0.27614 0.0
# fluoroalkylimidazolium JPCB114:3592(2010)
C1H 12.011 -0.05 lj 3.50 0.27614 0.0
C3F 12.011 0.12 lj 3.50 0.27614 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
FP 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 JPCB110:19586(2006)
Br 79.904 -1.00 lj 3.97 0.8600 0.0
# bistriflylamide JPCB108:16893(2004)
F1 18.998 -0.16 lj 2.95 0.22175 0.0
CBT 12.011 0.35 lj 3.50 0.27614 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
# triflate anion JPCB108:16893(2004)
OTF 15.999 -0.63 lj 2.96 0.87864 0.0
# bis(fluorosulfonyl)amide
FSI 18.998 -0.13 lj 2.95 0.22175 0.0
# longer perfluoroalkanerosulfonylamides
C1F 12.011 0.19 lj 3.50 0.27614 0.0
# perfluoroalkanes OPLS-AA JPCA105:4118(2001)
CTF 12.011 0.36 lj 3.50 0.27614 0.0
CSF 12.011 0.24 lj 3.50 0.27614 0.0
F 18.998 -0.12 lj 2.95 0.22175 0.0
# dicyanamide JPCB110:19586(2006)
N3A 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
# alkylsulfates JPCB112:5039(2008)
SO 32.066 1.18 lj 3.55 1.04600 0.0
OS4 15.999 -0.65 lj 3.15 0.83700 0.0
OC4 15.999 -0.45 lj 2.90 0.58600 0.0
CS4 12.011 0.22 lj 3.50 0.27600 0.0
HS4 1.008 0.00 lj 2.50 0.12600 0.0
# alkylsulfonates JPCB112:5039(2008)
SO 32.066 1.18 lj 3.55 1.04600 0.0
OS3 15.999 -0.68 lj 3.15 0.83700 0.0
CS3 12.011 -0.14 lj 3.50 0.27600 0.0
HS3 1.008 0.00 lj 2.50 0.12600 0.0
# acetate OPLS-AA
O2 15.999 -0.80 lj 2.96 0.87860 0.0
CO2 12.011 0.70 lj 3.75 0.43930 0.0
CTA 12.011 -0.28 lj 3.50 0.27614 0.0
# aromatics OPLS-AA JACS 118: 11225 (1996)
CA 12.011 -0.115 lj 3.55 0.43932 0.0
HA 1.008 0.115 lj 2.42 0.12552 0.0
# toluene OPLS-AA JACS 118: 11217 (1996); J Comput Chem 25: 1322 (2004)
CAP 12.011 -0.154 lj 3.55 0.43932 0.0
CAM 12.011 -0.145 lj 3.55 0.43932 0.0
CAO 12.011 -0.147 lj 3.55 0.43932 0.0
CAT 12.011 -0.081 lj 3.55 0.43932 0.0
HAT 1.008 0.148 lj 2.42 0.12552 0.0
C1T 12.011 0.039 lj 3.50 0.27614 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
HA HAT
HC H1
HC HCM
HC HOS
HC HAL
HC HT
HC HS4
HC HS3
F F1
F FSI
CT C1
CT C2
CT CE
CT CS
CT C1H
CT CCR
CT C1P
CT C1T
CT CTO
CT C2O
CT CTS
CT C2S
CT CMO
CT CEO
CT COE
CT C2E
CT CTA
CT CAL
CT C1M
CT CTT
CT CS4
CT CS3
CM CMT
CF CBT
CF C1F
CF C3F
CF CSF
CF CTF
CA CA1
CA CA2
CA CA3
CA CAP
CA CAM
CA CAO
CA CAT
CR CRH
CR CRM
CW CWH
NA NAH
NA NAM
NA NAP
OS OS4
OS OS3
OC OC4
OBT OTF
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 JPCB110:19586(2006)
NA HA harm 1.010 -3632
# dialkylimethylmidazolium
CR CT harm 1.510 2653
# alkenylimidazolium OPLS-AA
CT CM harm 1.510 2652.65
HC CM harm 1.080 -2845.12
CM CM harm 1.340 4594.03
# alcohols OPLS-AA JACS118:11225(1996); JPC100:18010(1996)
CT OH harm 1.410 2678.0
HO OH harm 0.945 -4628.0
# esters OPLS-AA JCC22:1340(2001)
CC OC harm 1.200 4770.0
CT CC harm 1.522 2653.0
CC OS harm 1.344 1791.0
CT OS harm 1.437 2678.0
# ethers OPLS-AA
CT OE harm 1.410 2678.0
# thiols OPLS-AA JACS118:11225(1996)
CT SH harm 1.810 1857.7
SH HS harm 1.336 -2292.8
# 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 JPCB110:19586(2006)
P3 CT harm 1.81 3550
# tetrafluoroborate
B FB harm 1.394 3235
# hexafluorophosphate JCSPerkin2:2365(1999)
P FP harm 1.606 3100
# nitrate JPCB108:2038(2004)
NN ON harm 1.226 5307
# triflate and bistriflylamide JPCB108:16893(2004)
#CBT FBT harm 1.323 3698
CF SBT harm 1.818 1950
SBT OBT harm 1.437 5331
NBT SBT harm 1.570 3137
# bis(fluorosulfonyl)amide
F SBT harm 1.575 1879
# longer perfluoroalkanerosulfonylamides
# perfluoroalkanes OPLS-AA JPCA105:4118(2001)
F CF harm 1.332 3071.06
CF CF harm 1.529 2242.62
CT CF harm 1.529 2242.62
# dicyanamide JPCB110:19586(2006)
N3A CZA harm 1.310 4206
CZA NZA harm 1.157 7746
# alkylsulfates JPCB112:5039(2008)
CT OC harm 1.402 745.8
OS SO harm 1.455 5331
OC SO harm 1.633 1789.6
# alkylsulfonates JPCB112:5039(2008)
CT SO harm 1.792 1970
# acetate OPLS-AA JPCB (2004)
CO2 O2 harm 1.250 5489.0
CT CO2 harm 1.522 2653.0
# phenyl AMBER JACS 117: 5179 (1995)
CT CA harm 1.510 2652.7
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 JPCB110:19586(2006)
CR NA HA harm 125.4 292.9
CW NA HA harm 126.6 292.9
# dialkylimethylmidazolium JPCB112:5039(2008)
CT CR NA harm 125.8 585.8
CR CT HC harm 110.7 313.8
# alkenylimidazolium OPLS-AA
CT CT CM harm 111.1 527.18
CM CM CT harm 124.0 585.76
HCM CM CM harm 120.0 292.88
HCM CM CT harm 117.0 292.88
HCM CT CM harm 109.5 292.88
CM CT HC harm 109.5 292.88
HCM CM HCM harm 114.3 292.88
NA CT CM harm 112.7 488.3
# alcohols OPLS-AA JACS118:11225(1996); JPC100:18010(1996)
CT CT OH harm 109.50 418.40
HC CT OH harm 109.50 292.88
CT OH HO harm 108.50 460.24
# esters OPLS-AA JCC22:1340(2001)
CT CC OC harm 125.00 669.00
HC CT CC harm 109.50 313.80
OS CC OC harm 125.00 694.50
OS CC CT harm 110.00 677.80
CT OS CC harm 115.00 694.50
HC CT OS harm 109.50 292.88
CT CT OS harm 109.50 418.40
CT CT CC harm 111.10 527.18
NA CT CC harm 112.7 500.00
# ethers OPLS-AA
CT OE CT harm 109.50 502.08
CT CT OE harm 109.50 418.40
HC CT OE harm 109.50 292.88
# thiols OPLS-AA JACS118:11225(1996)
CT SH HS harm 96.00 368.19
CT CT SH harm 108.60 418.40
HC CT SH harm 109.50 292.88
# semifluorinated alkanes JPCA106:10116(2002)
HC CT CF harm 110.70 313.80
F CF CT harm 109.50 418.40
CT CF CF harm 112.70 488.27
CT CT CF harm 112.70 488.27
# 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 JPCB110:19586(2006)
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)
FP P FP harm 90.0 1165
# nitrate JPCB108:2038(2004)
ON NN ON harm 120.0 1011
# triflate and bistriflylamide JPCB108:16893(2004)
#FBT CBT FBT harm 107.1 781
F CF SBT harm 111.7 694
OBT SBT OBT harm 118.5 969
CF SBT OBT harm 102.6 870
NBT SBT OBT harm 113.6 789
NBT SBT CF harm 103.5 764
SBT NBT SBT harm 125.6 671
# bis(fluorosulfonyl)amide
F SBT OBT harm 104.1 1077
F SBT NBT harm 103.0 902
# longer perfluoroalkanerosulfonylamides
SBT CF CF harm 115.9 418.4
# perfluoroalkanes OPLS-AA JPCA105:4118(2001)
F CF F harm 109.10 644.34
F CF CF harm 109.50 418.40
CF CF CF harm 112.70 488.27
# dicyanamide JPCB110:19586(2006)
CZA N3A CZA harm 118.5 362
N3A CZA NZA harm 175.2 425
# alkylsulfates JPCB112:5039(2008)
OS SO OS harm 114.00 969.00
OC SO OS harm 103.50 1239.62
CT OC SO harm 116.60 300.45
HC CT OC harm 109.70 488.68
CT CT OC harm 107.80 765.57
# alkylsulfonates JPCB112:5039(2008)
CT SO OS harm 104.50 870.00
HC CT SO harm 107.30 390.30
CT CT SO harm 113.30 583.00
# acetate OPLS-AA JPCB (2004)
O2 CO2 O2 harm 126.00 669.4
CT CO2 O2 harm 117.00 585.8
HC CT CO2 harm 109.50 298.9
# phenyl AMBER JACS 117: 5179 (1995)
CA CA CT harm 120.00 585.76
CA CT HC harm 109.50 418.4
NA CT CA harm 111.30 585.76
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
# dialkylimethylmidazolium JPCB112:5039(2008)
CW NA CR CT cos3 0.0000 19.4600 0.0000 0.0000
CT NA CR CT cos3 0.0000 19.4600 0.0000 0.0000
NA CR CT HC cos3 0.0000 0.0000 0.0000 0.0000
# alkenylimidazolium (OPLS-AA)
CT CT CM HCM cos3 0.0000 0.0000 1.3305 0.0000
CM CT CT H cos3 0.0000 0.0000 1.5313 0.0000
HCM CM CT HC cos3 0.0000 0.0000 1.3305 0.0000
CT CM CM HCM cos3 0.0000 58.5760 0.0000 0.0000
HCM CM CM HCM cos3 0.0000 58.5760 0.0000 0.0000
HCM CM CT HC cos3 0.0000 0.0000 1.3305 0.0000
CM CM CT HC cos3 0.0000 0.0000 -1.5565 0.0000
CM CT CT CT cos3 5.4392 -0.2092 0.8368 0.0000
HCM CM CT HC cos3 0.0000 0.0000 1.33051 0.0000
CM CM CT HC cos3 0.0000 0.0000 -1.5565 0.0000
CM CT CT HC cos3 0.0000 0.0000 1.5313 0.0000
CM CM CT CT cos3 1.4477 1.6945 -3.7823 0.0000
CM CT CT NA cos3 -6.5464 -0.9714 4.2205 0.0000
CM CT NA CR cos3 0.0000 11.2968 0.0000 0.0000
CM CT NA CW cos3 0.0000 11.2968 0.0000 0.0000
NA CT CM CM cos3 0.0000 0.0000 0.0000 0.0000
NA CT CM HCM cos3 0.0000 0.0000 0.0000 0.0000
# alcohols OPLS-AA JACS118:11225(1996); JPC100:18010(1996), AMBER98 (OCCO)
HC CT OH HO cos3 0.0000 0.0000 1.8828 0.0000
CT CT OH HO cos3 -1.4895 -0.7280 2.0585 0.0000
HC CT CT OH cos3 0.0000 0.0000 1.9581 0.0000
OH CT CT OH cos3 0.0000 -9.8324 1.2050 0.0000
# alkoxy imidazolium
NA CT CT OH cos3 -3.5787 -1.6564 4.9154 0.0000
# esters OPLS-AA JCC22:1340(2001)
CT CT CC OC cos3 0.0000 0.0000 0.0000 0.0000
HC CT CC OC cos3 0.0000 0.0000 0.0000 0.0000
CT CT CC OS cos3 0.0000 0.0000 -1.4853 0.0000
HC CT CC OS cos3 0.0000 0.0000 0.5523 0.0000
CT CC OS CT cos3 19.5351 21.4388 0.0000 0.0000
OC CC OS CT cos3 0.0000 21.4388 0.0000 0.0000
CC OS CT HC cos3 0.0000 0.0000 0.8284 0.0000
CC OS CT CT cos3 -5.1045 -0.5272 1.7656 0.0000
HC CT CT CC cos3 0.0000 0.0000 -1.4477 0.0000
CT CT CT CC cos3 -7.1002 -1.9079 2.4476 0.0000
HC CT CT OS cos3 0.0000 0.0000 1.6067 0.0000
CT CT CT OS cos3 11.4307 -0.9581 2.0292 0.0000
CW NA CT CC cos3 4.1274 0.0000 0.0000 0.0000
CR NA CT CC cos3 0.0000 0.0000 0.0000 0.0000
NA CT CC OC cos3 -9.1642 14.1359 1.0771 0.0000
NA CT CC OS cos3 0.0000 0.0000 0.0000 0.0000
# ethers OPLS-AA
HC CT CT OE cos3 0.0000 0.0000 1.9581 0.0000
HC CT OE CT cos3 0.0000 0.0000 3.1798 0.0000
CT CT OE CT cos3 2.7196 -1.0460 2.8033 0.0000
NA CT CT OE cos3 7.1588 -2.0920 2.7740 0.0000
# thiols OPLS-AA JACS118:11225(1996)
CT CT SH HS cos3 -3.1757 -1.1799 2.5230 0.0000
HC CT SH HS cos3 0.0000 0.0000 1.8870 0.0000
HC CT CT SH cos3 0.0000 0.0000 1.8912 0.0000
# thioimidazolium
NA CT CT SH cos3 2.4393 -4.8660 0.5899 0.0000
# semifluorinated alkanes JPCA:106:10116(2002)
HC CT CF F cos3 0.0000 0.0000 1.2134 0.0000
F CF CT HC cos3 0.0000 0.0000 1.2134 0.0000
F CF CT CT cos3 0.0000 0.0000 1.9372 0.0000
F CF CF CT cos3 0.0000 0.0000 2.7656 0.0000
HC CT CT CF cos3 0.0000 0.0000 0.5565 0.0000
HC CT CF CF cos3 0.0000 0.0000 0.7573 0.0000
CF CF CF CT cos4 14.6750 -0.9179 -2.8980 -2.0174
CF CF CT CT cos4 -0.5881 -0.7642 -0.3170 -0.3179
CF CT CT NA cos3 0.0000 0.0000 0.0000 0.0000
# pyridinium AMBER (cycle) JPCB110:19586(2006)
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
#Cholinium: unpublished (Ferid + Agilio)
OH CT CT N3 cos3 -44.0515 -5.4349 0.0000 0.0000
#OH CT CT N3 cos4 -44.0515 -5.0148 0.0000 -3.1510
# 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 and bistriflylamide JPCB108:16893(2004)
OBT SBT CF F cos3 0.0000 0.0000 1.4510 0.0000
NBT SBT CF F 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 CF cos3 32.7730 -10.4200 -3.1950 0.0000
# bis(fluorosulfonyl)amide
F SBT NBT SBT cos4 13.4514 -12.3373 -8.4874 -2.8654
# longer perfluoroalkanerosulfonylamides
SBT CF CF F cos3 0.0000 0.0000 1.4530 0.0000
OBT SBT CF CF cos3 0.0000 0.0000 -0.7400 0.0000
NBT SBT CF CF cos3 -3.0940 0.0000 0.0000 0.0000
SBT CF CF CF cos4 50.0900 0.0000 -4.6260 -4.0080
# perfluoroalkanes OPLS-AA JPCA105:4118(2001)
F CF CF F cos3 -10.4600 0.0000 1.0460 0.0000
F CF CF CF cos3 1.2552 0.0000 1.6736 0.0000
CF CF CF CF cos4 27.7064 3.9664 -5.8074 -8.8617
# dicyanamide JPCB110:19586(2006)
NZA CZA N3A CZA cos3 4.0800 0.0000 0.0000 0.0000
# alkylsulfates JPCB112:5039(2008)
OS SO OC CT cos3 0.0000 0.0000 2.4815 0.0000
SO OC CT HC cos3 0.0000 0.0000 1.6858 0.0000
SO OC CT CT cos3 -6.0142 -3.1133 1.4941 0.0000
OC CT CT HC cos3 0.0000 0.0000 2.0698 0.0000
OC CT CT CT cos3 4.3893 -1.8273 2.9705 0.0000
# alkylsulfonates JPCB112:5039(2008)
OS SO CT HC cos3 0.0000 0.0000 1.6250 0.0000
OS SO CT CT cos3 0.0000 0.0000 1.3938 0.0000
SO CT CT HC cos3 0.0000 0.0000 1.3797 0.0000
SO CT CT CT cos3 -16.1000 -2.0046 0.7674 0.0000
# acetate OPLS-AA JPCB (2004)
HC CT CO2 O2 cos3 0.0000 0.0000 0.0000 0.0000
# phenyl AMBER JACS 117: 5179 (1995)
CT CA CA CA cos3 0.0000 30.334 0.0000 0.0000
CT CA CA HA cos3 0.0000 30.334 0.0000 0.0000
CA CA CT HC cos3 0.0000 0.0000 0.0000 0.0000
CW NA CT CA cos3 0.0000 11.2968 0.0000 0.0000
CR NA CT CA cos3 0.0000 11.2968 0.0000 0.0000
NA CT CA CA cos3 0.0000 30.3340 0.0000 0.0000
# improper dihedral
#CA CA CA CT cos3 0.0000 9.2048 0.0000 0.0000