50 lines
1.9 KiB
Plaintext
50 lines
1.9 KiB
Plaintext
# CC-CO.ff (kJ/mol, A, deg)
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ATOMS
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# type m/uma q/e pot pars
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# ethane OPLS-AA
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C-CO CT 12.011 -0.180 lj 3.50 0.27614
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C-D CT 12.011 -0.180 lj 3.50 0.27614
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CD- CT 12.011 0.000 lj 3.50 0.27614
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H-D HC 1.008 0.060 lj 2.50 0.12552
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HD- HC 1.008 0.000 lj 2.50 0.12552
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H-H1 HC 1.008 0.060 lj 2.50 0.12552
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# methanol OPLS-AA
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CO-C CT 12.011 0.145 lj 3.50 0.27614
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H1-H HC 1.008 0.040 lj 2.50 0.12552
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OH-D OH 15.999 -0.683 lj 3.12 0.71128
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OHD- OH 15.999 0.000 lj 3.12 0.71128
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HO-D HO 1.008 0.418 lj 1.00 0.00000
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HOD- HO 1.008 0.000 lj 1.00 0.00000
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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 cons 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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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 0.0 418.40
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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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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 0.0000 0.0000 0.0000 0.0000
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HC CT CT OH opls 0.0000 0.0000 0.0000 0.0000
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