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oplsaa.ff
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# oplsaa.ff, version 2020/05/29
# units: kJ/mol, A, deg
# bond and angle force constants are in the form k/2 (x - x0)^2
# use cons for constrained bonds and angles
# improper dihedrals are relative to the third atom in the list
ATOMS
# type m/u q/e pot pars
# rare gases
Ne Ne 20.18 0.00 lj 2.780 0.01160
Ar Ar 39.95 0.00 lj 3.405 0.99558
# cations (Aqvist)
Li Li 6.941 +1.00 lj 2.126 0.07648
Na Na 22.990 +1.00 lj 3.33 0.01160
# anions
Cl Cl 35.453 -1.00 lj 4.417 0.49283
Br Br 79.904 -1.00 lj 4.624 0.37656
# alkanes JACS 118(1996)11225, JPC 100(1996)18010
C4C CT 12.011 0.00 lj 3.50 0.27614
C4H CT 12.011 -0.24 lj 3.50 0.27614
C3H CT 12.011 -0.18 lj 3.50 0.27614
C2H CT 12.011 -0.12 lj 3.50 0.27614
C1H CT 12.011 -0.06 lj 3.50 0.27614
H HC 1.008 0.06 lj 2.50 0.12552
HC HC 1.008 0.06 lj 2.50 0.12552
# alcohols JACS 118(1996)11225, JPC 100(1996)18010
CTO CT 12.011 0.145 lj 3.50 0.27614
C2O CT 12.011 0.205 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
# diols
OH2 OH 15.999 -0.700 lj 3.12 0.71128
HO2 HO 1.008 0.435 lj 0.00 0.00000
# aromatics JACS 118(1996)11225
CA CA 12.011 -0.115 lj 3.55 0.29288
HA HA 1.008 0.115 lj 2.42 0.12552
# toluene JACS 118(1996)11217, JCC 25(2004)1322
CAP CA 12.011 -0.154 lj 3.55 0.29288
CAM CA 12.011 -0.145 lj 3.55 0.29288
CAO CA 12.011 -0.147 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
# phenol OPLS-AA
OPH OH 15.999 -0.585 lj 3.12 0.71128
HPH HO 1.008 0.435 lj 0.00 0.00000
# cresol (us)
CTR CA 12.011 0.081 lj 3.55 0.29288
COR CA 12.011 0.210 lj 3.55 0.29288
# perfluoroalkanes JPCA105:4118(2001)
C4F CF 12.011 0.48 lj 3.50 0.27614
C3F CF 12.011 0.36 lj 3.50 0.27614
C2F CF 12.011 0.24 lj 3.50 0.27614
F F 18.998 -0.12 lj 2.95 0.22175
# DMSO
SZ SZ 32.066 0.130 lj 3.56 1.65268
OY OY 15.999 -0.420 lj 2.93 1.17152
CSZ CT 12.011 -0.035 lj 3.50 0.27614
# carbonates OPLS
C_2 C_2 12.011 0.784 lj 3.75 0.43932
O_2 O_2 15.999 -0.508 lj 2.96 0.87864
OS OS 15.999 -0.246 lj 3.00 0.71128
CM CM 12.011 -0.068 lj 3.55 0.31798
HCM HC 1.008 0.176 lj 2.42 0.12552
# amides, pyrrolidones
CO C 12.011 0.500 lj 3.75 0.43932
OC O 15.999 -0.500 lj 2.96 0.87864
HCO HC 1.008 0.000 lj 2.42 0.06276
NCO N 14.007 -0.140 lj 3.25 0.71128
CTN CT 12.011 -0.110 lj 3.50 0.27614
CT2 CT 12.011 -0.050 lj 3.50 0.27614
CT1 CT 12.011 0.010 lj 3.50 0.27614
# urea
CU C 12.011 +0.142 lj 3.50 0.43932
OU O 15.999 -0.390 lj 2.96 0.87864
NU N 14.007 -0.542 lj 3.25 0.71128
HU H 1.008 0.333 lj 0.00 0.00000
BONDS
# i j pot re/A kr/kJmol-1
# alkanes OPLS-AA JACS 118(1996)11225, JPC 100(1996)18010
CT HC cons 1.090 2845.12
CT CT harm 1.529 2242.62
# alcohols OPLS-AA JACS 118(1996)11225, JPC 100(1996)18010
CT OH harm 1.410 2677.76
HO OH cons 0.945 4627.50
# aromatics AMBER JACS 117(1995)5179
CA CA harm 1.400 3924.59
CA HA cons 1.080 3071.06
# toluene AMBER JACS 117(1995)5179
CA CT harm 1.510 2652.7
# phenol OPLS-AA
CA OH harm 1.364 3765.6
# perfluoroalkanes JPCA105(2001)4118
F CF harm 1.332 3071.1
CF CF harm 1.529 2242.6
# DMSO
SZ OY harm 1.530 5857.6
SZ CT harm 1.790 2845.1
# carbonates
C_2 O_2 harm 1.229 4769.8
C_2 OS harm 1.370 1790.8
CM OS harm 1.370 3765.6
CM CM harm 1.340 4594.0
CM HC cons 1.080 2845.1
# amides, pyrrolidones, urea
C O harm 1.229 4769.8
C HC cons 1.090 2845.1
C N harm 1.335 4100.3
CT N harm 1.449 2820.0
CT C harm 1.522 2652.7
N H cons 1.010 3631.7
ANGLES
# i j k pot th/deg ka/kjmol-1
# alkanes JACS 118(1996)11225, JPC 100(1996)18010
HC CT HC harm 107.8 276.144
HC CT CT harm 110.7 313.800
CT CT CT harm 112.7 488.273
# alcohols JACS 118(1996)11225, JPC 100(1996)18010
CT CT OH harm 109.5 418.400
HC CT OH harm 109.5 292.880
CT OH HO harm 108.5 460.240
# aromatics AMBER JACS 117(1995)5179
CA CA HA harm 120.0 292.880
CA CA CA harm 120.0 527.184
# toluene AMBER JACS 117(1995)5179
CA CA CT harm 120.0 585.8
CA CT HC harm 109.5 418.4
# phenol OPLS-AA
CA OH HO harm 113.0 292.9
CA CA OH harm 120.0 585.8
# perfluorocarbons JPCA105(2001)4118
F CF F harm 109.1 644.3
F CF CF harm 109.5 418.4
CF CF CF harm 112.7 488.3
# DMSO
OY SZ CT harm 107.0 619.2
SZ CT HC harm 109.5 292.9
CT SZ CT harm 96.0 518.8
# carbonates Kosmus (angles) OPLS (force consants)
O_2 C_2 OS harm 125.6 694.5
OS C_2 OS harm 108.8 694.5
C_2 OS CM harm 107.0 585.8
OS CM CM harm 108.6 585.8
OS CM HC harm 125.7 292.9
CM CM HC harm 125.7 292.9
# amides, pyrrolidones, urea
N C O harm 122.9 669.4
O C HC harm 123.0 292.9
N C HC harm 114.0 334.7
C N CT harm 121.9 418.4
CT N CT harm 118.0 418.4
HC CT N harm 109.5 292.9
CT C N harm 116.6 585.8
CT C O harm 120.4 669.4
CT CT N harm 109.7 669.4
C CT CT harm 111.5 527.2
C CT HC harm 109.5 292.9
N C N harm 114.2 585.8
C N H harm 119.8 292.9
H N H harm 120.0 292.9
DIHEDRALS
# i j k l pot v1 v2 v3 v4
# alkanes JACS 118(1996)11225, JPC 100(1996)18010
HC CT CT HC opls 0.0000 0.0000 1.2552 0.00000
HC CT CT CT opls 0.0000 0.0000 1.2552 0.00000
CT CT CT CT opls 5.4392 -0.2092 0.8368 0.00000
# alcohols 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
# 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: 5179 (1995)
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
# phenol OPLS-AA
CA CA OH HO opls 0.0000 7.0375 0.0000 0.0000
CA CA CA OH opls 0.0000 30.3340 0.0000 0.0000
HA CA CA OH opls 0.0000 30.3340 0.0000 0.0000
# perlfuoroalkanes JPCA105(2001)4118
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
# DMSO
HC CT SZ OY opls 0.0000 0.0000 1.4644 0.0000
HC CT SZ CT opls 0.0000 0.0000 1.4644 0.0000
# carbonates
O_2 C_2 OS CM opls 0.0000 21.4388 0.0000 0.0000
CM OS C_2 OS opls -1.5690 -5.6819 0.0167 0.0000
C_2 OS CM CM opls -14.6440 12.5520 0.0000 0.0000
C_2 OS CM HC opls 0.0000 0.0000 3.1798 0.0000
OS CM CM OS opls 0.0000 58.5760 0.0000 0.0000
OS CM CM HC opls 0.0000 58.5760 0.0000 0.0000
HC CM CM HC opls 0.0000 58.5760 0.0000 0.0000
# amides, pyrrolidones, urea
CT N C O opls 0.0000 25.4764 0.0000 0.0000
CT N C HC opls 9.6232 25.4764 0.0000 0.0000
CT N C CT opls 9.6232 25.4764 0.0000 0.0000
# from CT C N CT:
N C N CT opls 9.6232 25.4764 0.0000 0.0000
N C CT CT opls 13.5980 -1.6820 -0.5690 0.0000
# N C CT HC opls 0.0000 0.0000 0.0000 0.0000
CT N CT CT opls 11.9620 8.6107 -47.1369 0.0000
CT N CT HC opls 0.0000 0.0000 0.0000 0.0000
CT CT N C opls -5.8409 -1.7866 0.0000 0.0000
HC CT N C opls 0.0000 0.0000 -0.5816 0.0000
CT CT C O opls 0.0000 4.8786 0.0000 0.0000
# HC CT C O opls 0.0000 0.0000 0.0000 0.0000
CT CT CT N opls 8.2174 0.0000 2.7573 0.0000
HC CT CT N opls 0.0000 0.0000 1.9414 0.0000
C CT CT CT opls -8.6190 -1.3096 1.3180 0.0000
C CT CT HC opls 0.0000 0.0000 -0.4184 0.0000
H N C O opls 0.0000 20.5016 0.0000 0.0000
H N C N opls 0.0000 20.5016 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 CT opls 0.0000 9.2048 0.0000 0.0000
CA CA CA OH opls 0.0000 9.2048 0.0000 0.0000
# improper C carbonyl
OS OS C_2 O_2 opls 0.0000 87.8640 0.0000 0.0000
CT N C O opls 0.0000 87.8640 0.0000 0.0000
HC N C O opls 0.0000 87.8640 0.0000 0.0000
N N C O opls 0.0000 87.8640 0.0000 0.0000
# improper N sp2
CT CT N C opls 0.0000 8.3680 0.0000 0.0000
H H N C opls 0.0000 8.3680 0.0000 0.0000