86 lines
3.5 KiB
Plaintext
86 lines
3.5 KiB
Plaintext
# oplsaa.ff (kJ/mol, A, deg) version 2013/07/27
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ATOMS
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# type m/uma q/e pot pars
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# alkanes OPLS-AA JACS 118(1996)11225, JPC 100(1996)18010
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C4C CT 12.011 0.00 lj 3.50 0.27614
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C4H CT 4.011 -0.24 lj 3.50 0.27614
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C3H CT 12.011 -0.18 lj 3.50 0.27614
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C2H CT 12.011 -0.12 lj 3.50 0.27614
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H HC 4.008 0.06 lj 2.50 0.12552
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# alcohols OPLS-AA JACS 118(1996)11225, JPC 100(1996)18010
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CTO CT 12.011 0.145 lj 3.50 0.27614
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CET CT 12.011 -0.140 lj 3.50 0.27614
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C2T CT 12.011 -0.080 lj 3.50 0.27614
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H1O HC 1.008 0.040 lj 2.50 0.12552
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OH OH 15.999 -0.683 lj 3.12 0.71128
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HO HO 1.008 0.418 lj 0.00 0.00000
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# aromatics OPLS-AA JACS 118(1996)11225
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CA CA 12.011 -0.115 lj 3.55 0.43932
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HA HA 1.008 0.115 lj 2.42 0.12552
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# toluene OPLS-AA JACS 118(1996)11217, JCC 25(2004)1322
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CAP CA 12.011 -0.154 lj 3.55 0.43932
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CAM CA 12.011 -0.145 lj 3.55 0.43932
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CAO CA 12.011 -0.147 lj 3.55 0.43932
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CAT CA 12.011 -0.081 lj 3.55 0.43932
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CTT CT 12.011 -0.197 lj 3.50 0.27614
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HAT HA 1.008 0.148 lj 2.42 0.12552
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HT HC 1.008 0.092 lj 2.42 0.12552
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BONDS
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# i j pot re/A ka/kJmol-1
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# alkanes OPLS-AA JACS 118(1996)11225, JPC 100(1996)18010
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HC CT harm 1.090 2845.12
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CT CT harm 1.529 2242.62
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# alcohols OPLS-AA JACS 118(1996)11225, JPC 100(1996)18010
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CT OH harm 1.410 2677.76
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HO OH cons 0.945 4627.50
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# aromatics AMBER JACS 117(1995)5179
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CA CA harm 1.400 3924.6
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CA HA cons 1.080 3071.1
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# toluene AMBER JACS 117(1995)5179
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CA CT harm 1.510 2652.7
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ANGLES
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# i j k pot th/deg ka/kjmol-1
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# alkanes OPLS-AA JACS 118(1996)11225, JPC 100(1996)18010
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HC CT HC harm 107.80 276.14
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HC CT CT harm 110.70 313.80
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CT CT CT harm 112.70 488.27
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# alcohols OPLS-AA JACS 118(1996)11225, JPC 100(1996)18010
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CT CT OH harm 109.50 418.40
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HC CT OH harm 109.50 292.88
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CT OH HO harm 108.50 460.24
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# aromatics AMBER JACS 117(1995)5179
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CA CA HA harm 120.00 292.88
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CA CA CA harm 120.00 527.18
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# toluene AMBER JACS 117(1995)5179
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CA CA CT harm 120.00 585.76
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CA CT HC harm 109.50 418.4
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DIHEDRALS
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# i j k l pot v1 v2 v3 v4
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# alkanes OPLS-AA JACS 118: 11225 (1996); J Phys Chem 100: 18010 (1996)
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HC CT CT HC opls 0.0000 0.0000 1.3305 0.0000
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HC CT CT CT opls 0.0000 0.0000 1.5313 0.0000
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CT CT CT CT opls 7.2800 -0.6569 1.1673 0.0000
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# alcohols OPLS-AA JACS 118(1996)11225, AMBER98 (OCCO) 117(1995)5179
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HC CT OH HO opls 0.0000 0.0000 1.8828 0.0000
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CT CT OH HO opls -1.4895 -0.7280 2.0585 0.0000
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HC CT CT OH opls 0.0000 0.0000 1.9581 0.0000
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OH CT CT OH opls 0.0000 -9.8324 1.2050 0.0000
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# aromatics AMBER JACS 117(1995)5179
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CA CA CA CA opls 0.0000 30.334 0.0000 0.0000
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CA CA CA HA opls 0.0000 30.334 0.0000 0.0000
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HA CA CA HA opls 0.0000 30.334 0.0000 0.0000
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# toluene AMBER JACS 117: 5179 (1995)
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CT CA CA CA opls 0.0000 30.334 0.0000 0.0000
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CT CA CA HA opls 0.0000 30.334 0.0000 0.0000
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CA CA CT HC opls 0.0000 0.0000 0.0000 0.0000
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IMPROPER
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# improper aromatics AMBER JACS 117(1995)5179
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CA CA CA HA opls 0.0000 9.2048 0.0000 0.0000
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# improper toluene AMBER JACS 117: 5179 (1995)
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CA CA CA CT opls 0.0000 9.2048 0.0000 0.0000
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