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lammps/examples/USER/fep/CH4hyd/mols/oplsaa.ff
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# oplsaa.ff (kJ/mol, A, deg) version 2013/07/27
ATOMS
# type m/uma q/e pot pars
# alkanes OPLS-AA JACS 118(1996)11225, JPC 100(1996)18010
C4C CT 12.011 0.00 lj 3.50 0.27614
C4H CT 4.011 -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
H HC 4.008 0.06 lj 2.50 0.12552
# alcohols OPLS-AA JACS 118(1996)11225, JPC 100(1996)18010
CTO CT 12.011 0.145 lj 3.50 0.27614
CET CT 12.011 -0.140 lj 3.50 0.27614
C2T CT 12.011 -0.080 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
# aromatics OPLS-AA JACS 118(1996)11225
CA CA 12.011 -0.115 lj 3.55 0.43932
HA HA 1.008 0.115 lj 2.42 0.12552
# toluene OPLS-AA JACS 118(1996)11217, JCC 25(2004)1322
CAP CA 12.011 -0.154 lj 3.55 0.43932
CAM CA 12.011 -0.145 lj 3.55 0.43932
CAO CA 12.011 -0.147 lj 3.55 0.43932
CAT CA 12.011 -0.081 lj 3.55 0.43932
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
BONDS
# i j pot re/A ka/kJmol-1
# alkanes OPLS-AA JACS 118(1996)11225, JPC 100(1996)18010
HC CT harm 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 3924.6
CA HA cons 1.080 3071.1
# toluene AMBER JACS 117(1995)5179
CA CT harm 1.510 2652.7
ANGLES
# i j k pot th/deg ka/kjmol-1
# alkanes OPLS-AA JACS 118(1996)11225, JPC 100(1996)18010
HC CT HC harm 107.80 276.14
HC CT CT harm 110.70 313.80
CT CT CT harm 112.70 488.27
# alcohols OPLS-AA JACS 118(1996)11225, JPC 100(1996)18010
CT CT OH harm 109.50 418.40
HC CT OH harm 109.50 292.88
CT OH HO harm 108.50 460.24
# aromatics AMBER JACS 117(1995)5179
CA CA HA harm 120.00 292.88
CA CA CA harm 120.00 527.18
# toluene AMBER JACS 117(1995)5179
CA CA CT harm 120.00 585.76
CA CT HC harm 109.50 418.4
DIHEDRALS
# i j k l pot v1 v2 v3 v4
# alkanes OPLS-AA JACS 118: 11225 (1996); J Phys Chem 100: 18010 (1996)
HC CT CT HC opls 0.0000 0.0000 1.3305 0.0000
HC CT CT CT opls 0.0000 0.0000 1.5313 0.0000
CT CT CT CT opls 7.2800 -0.6569 1.1673 0.0000
# alcohols OPLS-AA 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 30.334 0.0000 0.0000
CA CA CA HA opls 0.0000 30.334 0.0000 0.0000
HA CA CA HA opls 0.0000 30.334 0.0000 0.0000
# toluene AMBER JACS 117: 5179 (1995)
CT CA CA CA opls 0.0000 30.334 0.0000 0.0000
CT CA CA HA opls 0.0000 30.334 0.0000 0.0000
CA CA CT HC opls 0.0000 0.0000 0.0000 0.0000
IMPROPER
# improper aromatics AMBER JACS 117(1995)5179
CA CA CA HA opls 0.0000 9.2048 0.0000 0.0000
# improper toluene AMBER JACS 117: 5179 (1995)
CA CA CA CT opls 0.0000 9.2048 0.0000 0.0000
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