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cldp-il.ff
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name "Canongia Lopes & Padua Ionic Liquids (version 01/06/2006)"
message "Ionic liquids forcefield of Canongia Lopes and Padua, converted for Aten by T. Youngs."
message "No warranty provided! If you find a mistake, please let me know."
units kj
types
#
# Cations
#
# Dialkylimidazolium - JPCb 108, p2038 (2004)
1 C1 C "nbonds=4,-N(ring),-H,-H" # First tetrahedral carbon in R group on ring nitrogen
2 C2 C "nbonds=4,-C(~[N,P]),-H(n=2),-C" # Second carbon in R group (> ethyl)
3 CE C "nbonds=4,-C(~[N,P]),-H(n=3)" # Terminal carbon of ethyl R group
4 CS C "nbonds=4,-C(n=2),-H(n=2)" # General carbon in R group
5 CT C "nbonds=4,~C(~C(-H(n=2)),~C),-H(n=3)" # Terminal carbon in R group (> ethyl)
6 CR C "nbonds=3,~N(n=2,~C(n=3)),ring(size=5)" # Carbon adjacent to two nitrogens with alkyl groups
7 CW C "nbonds=3,~N(~C,~C),~C,ring(size=5)" # Carbon adjacent to nitrogen (with alkyl group) and carbon
8 HA H "nbonds=1" # ???
9 HCR H "-C(~N(~C(n=3),n=2),ring(size=5))" # H on carbon adjacent to two N
10 HCW H "-C(~N(~C(n=3)),~C,ring(size=5))" # H on carbon adjacent to N and C
11 HC H "-C(-C,-H)" # Hydrogen on other carbon in R group
12 H1 H "-C(-N(ring(size=5)),-H)" # Hydrogen on first carbon in R group
13 NA N "nbonds=3,ring(size=5,-N,-N,-C(n=3)),~C(n=3)" # Nitrogen with alkyl group attached
# Alkylimidazolium
21 NAH N "nbonds=3,ring(size=5,~N,~C(n=3)),~C(n=2),-H" # Nitrogen with hydrogen attached
22 CRH C "nbonds=3,~N(~C,~C),~N(-H),ring(size=5)" # Carbon adjacent to two nitrogens
23 CWH C "nbonds=3,~N(~C,-H),~C,ring(size=5)" # Carbon adjavent to N with H attached
24 HNA H "-N(~C(n=2),ring(size=5))" # Nitrogen with hydrogen attached
# Alkylpyridinium - Perkin 2, p2365 (1999)
31 NAP N "nbonds=3,ring(size=6,-C(n=5))"
32 CA1 C "nbonds=3,ring(size=6),~N,~C,-H" # Carbon in ring, adjacent to ring nitrogen (ortho)
33 CA2 C "nbonds=3,ring(size=6),~C,-H,~C" # Carbon in ring, adjacent to two carbons (meta)
34 CA3 C "nbonds=3,ring(size=6),~C(n=2,~C(~N))" # Carbon in ring, adjacent to two carbons (para)
35 HAP H "nbonds=1,~C(ring(size=6,-C(n=5),~N),~C)" # Hydrogen on ring carbon
# Ammonium (also pyrrolidinium) - OPLS-AA / JACS 121, p4827 (1999) / AMBER
41 N3 N "nbonds=4,-H(n=3),-C"
42 H3 H "nbonds=1,-N"
43 C3 C "nbonds=4,-N,-H(n=2),-C"
44 HC3 H "nbonds=1,-&43"
# ammonium oxygen from oplsa
54 OH O "-H,-C" "all-atom O: mono alcohols"
55 HO H "-O(-C)" "all-atom H(O): mono alcohols"
56 COH C "-O(-H)" "CH2-OH"
57 HCO H "-&56" "H2C-OH"
# Phosphonium - OPLS-AA
51 P3 P "nbonds=4,-C(n=4)" # Phosphorus with four alkyl groups
52 C1P C "nbonds=4,-P(-C(n=3)),-H,-H,-C" # First tetrahedral carbon in R group on phosphorus
#
# Anions
#
# Tetrafluoroborate
100 B B "nbonds=4,-F(n=4)" # Boron with four fluorines attached
101 FB F "nbonds=1,-B(-F(n=4))" # Fluorine attached to boron in BF4
# Hexafluorophosphate - Perkin 2, p2365 (1999)
110 P P "nbonds=6,-F(n=6)" # Phosphorus with six fluorines attahed
111 F F "nbonds=1,-P(-F(n=6))" # Fluorine attached to phosphorus in PF6
# Nitrate - JPCb 108, p2038 (2004)
120 ON O "nbonds=1,-N(-O,-O)" # Oxygen attached to N in NO3
121 NN N "nbonds=3,-O(n=3)" # Nitrogen with three oxygens attached
# Chloride - JPCb 108, p2038 (2004)
130 Cl Cl "unbound" # Chloride ion
# Bromide
140 Br Br "unbound" # Bromide ion
# Triflate
150 CTF C "nbonds=4,-F(n=3),-S(nbonds=4,~O(n=3))" # Fluoroalkane carbon attached to sulphate
151 FTF F "-&150"
152 STF S "-&150"
153 OTF O "~&152"
# Bistrifylamide
160 CBT C "nbonds=4,-F,-F,-F,-S"
161 FBT F "nbonds=1,-C(-F,-F,-S)"
162 SBT S "nbonds=4,=O,=O,-N,-C(-F(n=3))"
163 OBT O "nbonds=1,=&162"
164 NBT N "nbonds=2,-S,-S"
# Dicyanamide
170 N3 N "nbonds=2,-C(n=2,-N(bond=triple))"
171 CZA C "nbonds=2,-N(-C(-N(bond=triple))),-N(nbonds=1,bond=triple)"
172 NZA N "nbonds=1,-C(bond=triple,-N(-C(-N(bond=triple))))"
#
# Extra params (CYANOPYRIDINIUM / MethylNapthalene)
#
900 Cxx C "nbonds=3,ring(size=6),-C,-C,-C" # Carbon in ring with CN group attached
901 CNx C "nbonds=2,-N(bond=triple),-C(ring(size=6))" # Carbon of cyano group
902 NCx N "nbonds=1,-C(bond=triple,-C(ring(size=6)))" # Nitrogen of cyano group
903 CWn C "nbonds=3,ring(size=6,-C(n=5))" # Aromatic C in (methyl)napthalene
904 CTn C "nbonds=4,-C(ring(size=6,-C(n=5)))" # Aliphatic C in methylnapthalene
905 HWn H "-C(ring(size=6,-C(n=5)))" # Aromatic H in (methyl)napthalene
906 HTn H "-C(nbonds=4,-C(ring(size=6,-C(n=5))))" # Aliphatic H in methylnapthalene
end
inter lj
#FFID Type Charge VDW1 VDW2 VDW3
# Dialkylimidazolium
1 C1 -0.17 0.27614 3.5
2 C2 0.01 0.27614 3.5
# Modified CE for Ammonium
3 CE -0.18 0.27614 3.5
4 CS -0.12 0.27614 3.5
5 CT -0.18 0.27614 3.5
6 CR -0.11 0.29288 3.55
7 CW -0.13 0.29288 3.55
8 HA 0.21 0.12552 2.42
9 HCR 0.21 0.12552 2.42
10 HCW 0.21 0.12552 2.42
11 HC 0.06 0.12552 2.5
12 H1 0.13 0.12552 2.5
13 NA 0.15 0.71128 3.25
# Alkylimidazolium
21 NAH -0.21 0.71128 3.25
22 CRH 0.00 0.29288 3.55
23 CWH -0.03 0.29288 3.55
24 HNA 0.37 0.00000 0.00
# Alkylpyridinium
31 NAP 0.15 0.71128 3.25
32 CA1 0.00 0.29288 3.55
33 CA2 -0.07 0.29288 3.55
34 CA3 0.02 0.29288 3.55
35 HAP 0.15 0.12552 2.42
# Ammonium
41 N3 -0.30 0.71128 3.25
42 H3 0.33 0.12552 2.50
43 C3 0.19 0.27614 2.50
44 HC3 0.06 0.12552 2.50
54 OH -0.683 0.71128 3.12
55 HO 0.418 0.00 0.00
56 COH 0.145 0.27614 3.5
57 HCO 0.06 0.12552 2.5
# Phosphonium
51 P3 0.68 0.8368 3.74
52 C1P -0.31 0.27614 3.50
# Tetrafluoroborate
100 B 0.96 0.3975 3.58
101 FB -0.49 0.2552 3.12
# Hexafluorophosphate - Perkin 2, p2365 (1999)
110 P 1.34 0.8368 3.74
111 F -0.39 0.2552 3.12
# Nitrate - JPCb 108, p2038 (2004) modified from oplsaa(2008) tinker!
120 ON -0.598 0.87864 2.86
121 NN 0.794 0.71128 3.15
# Nitrate - from JCP 117 2718 with man works great!
#120 ON -0.650 0.64852 3.154
#121 NN 0.950 0.8368 3.90
# Chloride - JPCb 108, p2038 (2004)
# NOTE - In ref above sigma=3.77 and epsilon = 0.62 (0.14818 kcal/mol) !!!
# In Supporting Info from Padua himself, sigma = 3.65 and epsilon = 0.83 ?!?!?
#130 Cl -1.00 0.8300 3.65
130 Cl -1.00 0.6200 3.77
# Bromide
140 Br -1.00 0.8600 3.97
# Triflamide
150 CTF 0.35 0.27614 3.50
151 FTF -0.16 0.22175 2.95
152 STF 1.02 1.04600 3.55
153 OTF -0.63 0.87864 2.96
# Bistrifylamide
160 CBT 0.35 0.27614 3.50
161 FBT -0.16 0.22175 2.95
162 SBT 1.02 1.046 3.55
163 OBT -0.53 0.87864 2.96
164 NBT -0.66 0.71128 3.25
# Dicyanamide
170 N3 -0.76 0.71128 3.25
171 CZA 0.64 0.27614 3.30
172 NZA -0.76 0.71128 3.20
#
# Extra Params
#
900 Cxx 0.02 0.29288 3.55 # Unfinished
901 CNx 0.00 0.29288 3.55 # Unfinished
902 NCx 0.00 0.29288 3.55 # Unfinished
903 CWn 0.0 0.29288 3.55
904 CTn 0.0 0.29288 3.55
905 HWn 0.0 0.12552 2.42
906 HTn 0.0 0.12552 2.42
end
equivalents
HA HCW HCR HNA HAP
HC H1 HC3 HCO
CT C1 C2 CE CS C1P C3 COH
CA CA1 CA2 CA3
CR CRH
CW CWH
NA NAH NAP
end
bonds harmonic
# Alkanes - OPLS-AA / JACS 118, p11225 (1996) / JPC 100, p18010 (1996)
HC CT 2845 1.090 #RES 2845.0
CT CT 2242 1.529
# Dialkylimidazolium - JPCb 108, p2038 (2004)
CR HA 2845 1.080 #RES 2845.0
CW HA 2845 1.080 #RES 2845.0
CR NA 3992 1.315
CW NA 3574 1.378
CW CW 4352 1.341
NA CT 2820 1.466
#alkylimidazolium - OPLS-AA
NA HA 3632 1.010 #RES 3632.0
# Pyridinium - OPLS-AA / Theochem 424, p145 (1998)
CA HA 3071 1.080 #RES 3071.0
CA CA 3925 1.380
CA NA 4042 1.340
NA CT 2820 1.480
# Ammonium (also pyrrolidinium) - OPLS-AA / JACS 121, p4827 (1999) / AMBER
N3 CT 3071 1.471
H3 N3 3632 1.040 #RES 3632.0
HO OH 4627.5 0.945
# Phosphonium - OPLS-AA
P3 CT 3550 1.81
# Tetrafluoroborate
B FB 3235 1.394
# Hexafluorophosphate - Perkin 2, p2365 (1999)
P F 3100 1.606
# Nitrate - JPCb 108, p2038 (2004)
NN ON 5307 1.256
# Triflate
CTF FTF 3698 1.323
CTF STF 1950 1.818
STF OTF 5331 1.437
# Bistriflylamide
CBT FBT 3698 1.323
CBT SBT 1950 1.818
SBT OBT 5331 1.437
NBT SBT 3137 1.570
# Dicyanamide
N3 CZA 4206 1.310
CZA NZA 7746 1.157
end
angles harmonic
# Alkanes
CT CT CT 488.3 112.7
CT CT HC 313.8 110.7
HC CT HC 276.1 107.8
# Dialkylimidazolium
CW NA CR 585.8 108.0
CW NA CT 585.8 125.6
CR NA CT 585.8 126.4
NA CR HA 292.9 125.1
NA CR NA 585.8 109.8
NA CW CW 585.8 107.1
NA CW HA 292.9 122.0
CW CW HA 292.9 130.9
NA CT HC 313.8 110.7
NA CT CT 488.3 112.7
# Alkylimlidazolium
CR NA HA 292.9 125.4
CW NA HA 292.9 126.6
# Pyridinium
CA CA CA 527.2 120.0
CA CA HA 292.9 120.0
CA CA NA 585.8 120.0
CA NA CA 585.8 120.4
CA NA CT 585.8 119.8
NA CA HA 292.9 120.0
NA CT HC 292.9 109.5
# Ammonium (also pyrrolidinium)
N3 CT CT 669.4 109.5
CT N3 CT 418.4 109.5
HC CT N3 209.2 109.5
H3 N3 CT 418.4 109.5
H3 N3 H3 146.44 109.5
CT OH HO 460.2 108.5
HC CT OH 292.9 109.5
# Phosphosphonium
CT P3 CT 607.8 109.5
HC CT P3 389.9 110.1
CT CT P3 509.1 115.2
# Tetrafluoroborate
FB B FB 669.5 109.5
# Hexafluorophosphate
F P F 1165 90.0
# Nitrate
ON NN ON 1011 120.0
# Triflate
FTF CTF FTF 781 107.1
FTF CTF STF 694 111.7
OTF STF OTF 969 115.3
CTF STF OTF 870 102.6
# Bistriflylamide
FBT CBT FBT 781 107.1
FBT CBT SBT 694 111.7
OBT SBT OBT 969 118.5
CBT SBT OBT 870 102.6
NBT SBT OBT 789 113.6
NBT SBT CBT 764 103.5
SBT NBT SBT 671 125.6
# Dicyanamide
CZA N3 CZA 362 118.5
N3 CZA NZA 425 175.2
end
torsions cos3 0.5 0.5
# Alkanes
HC CT CT HC 0.0000 0.0000 1.3305 0.0000
CT CT CT HC 0.0000 0.0000 1.5313 0.0000
CT CT CT CT 7.2800 -0.6569 1.1673 0.0000
# Dialkylimidazolium
CW NA CR NA 0.0000 19.4600 0.0000 0.0000
CW NA CR HA 0.0000 19.4600 0.0000 0.0000
CT NA CR NA 0.0000 19.4600 0.0000 0.0000
CT NA CR HA 0.0000 19.4600 0.0000 0.0000
CR NA CW CW 0.0000 12.5500 0.0000 0.0000
CR NA CW HA 0.0000 12.5500 0.0000 0.0000
CT NA CW CW 0.0000 12.5500 0.0000 0.0000
CT NA CW HA 0.0000 12.5500 0.0000 0.0000
NA CW CW NA 0.0000 44.9800 0.0000 0.0000
NA CW CW HA 0.0000 44.9800 0.0000 0.0000
HA CW CW HA 0.0000 44.9800 0.0000 0.0000
CW NA CT HC 0.0000 0.0000 0.5190 0.0000
CR NA CT HC 0.0000 0.0000 0.0000 0.0000
CW NA CT CT -7.1535 6.1064 0.7939 0.0000
CR NA CT CT -5.2691 0.0000 0.0000 0.0000
NA CT CT CT -7.4797 3.1642 -1.2026 0.0000
NA CT CT HC 0.0000 0.0000 0.3670 0.0000
# Improper dialkylimidazolium ring
#CR CW NA C1 0.0000 8.3700 0.0000 0.0000
#NA NA CR HA 0.0000 9.2000 0.0000 0.0000
#NA CW CW HA 0.0000 9.2000 0.0000 0.0000
# Alkylimidazolium ring
HA NA CR NA 0.0000 19.4600 0.0000 0.0000
HA NA CR HA 0.0000 19.4600 0.0000 0.0000
HA NA CW CW 0.0000 12.5500 0.0000 0.0000
HA NA CW HA 0.0000 12.5500 0.0000 0.0000
# Improper alkylimidazolium ring
#CR CW NA HA 0.0000 8.3700 0.0000 0.0000
# Improper on nitrate
ON ON NN ON 0.0000 8.3700 0.0000 0.0000
# Pyridinium
CA CA CA CA 0.0000 30.3340 0.0000 0.0000
NA CA CA CA 0.0000 30.3340 0.0000 0.0000
HA CA CA CA 0.0000 30.3340 0.0000 0.0000
HA CA CA NA 0.0000 30.3340 0.0000 0.0000
HA CA CA HA 0.0000 30.3340 0.0000 0.0000
CA NA CA HA 0.0000 12.5520 0.0000 0.0000
CT NA CA HA 0.0000 12.5520 0.0000 0.0000
CA NA CA CA 0.0000 12.5520 0.0000 0.0000
CT NA CA CA 0.0000 12.5520 0.0000 0.0000
HC CT NA CA 0.0000 0.0000 0.0000 0.0000
#CT CT NA CA 0.0000 1.1120 0.0000 0.6900 # Cos4 term
# Improper pyridinium ring
#CA CA CA HA 0.0000 9.2000 0.0000 0.0000
#CA CA NA HA 0.0000 9.2000 0.0000 0.0000
#CA CA NA CT 0.0000 8.3700 0.0000 0.0000
# Ammonium (also pyrrolidinium)
HC CT CT N3 -4.2384 -2.9665 1.9790 0.0000
CT CT CT N3 10.0081 -2.8200 2.3012 0.0000
CT N3 CT CT 1.7405 -0.5356 2.9079 0.0000
HC CT N3 CT 0.0000 0.0000 2.3430 0.0000
H3 N3 CT HC 0.0000 0.0000 0.0000 0.0000
H3 N3 CT CT 0.0000 0.0000 0.0000 0.0000
HC CT CT OH 0.0 0.0 1.96 0.0
HC CT OH HO 0.0 0.0 1.47 0.0
CT CT OH HO -1.49 -0.73 2.06 0.0
# Phosphonium
CT P3 CT HC 0.0000 0.0000 0.9270 0.0000
CT P3 CT CT 0.0000 0.0000 1.1330 0.0000
P3 CT CT HC 0.0000 0.0000 0.4650 0.0000
P3 CT CT CT -3.2480 0.9880 -0.7150 0.0000
# Triflate
OTF STF CTF FTF 0.0000 0.0000 1.4510 0.0000
# Bistriflylamide
OBT SBT CBT FBT 0.0000 0.0000 1.4510 0.0000
NBT SBT CBT FBT 0.0000 0.0000 1.3220 0.0000
OBT SBT NBT SBT 0.0000 0.0000 -0.0150 0.0000
SBT NBT SBT CBT 32.7730 -10.4200 -3.1950 0.0000
# Dicyanamide
NZA CZA N3 CZA 4.0800 0.0000 0.0000 0.0000
end