Mercurial > repos > marcel > caddsuite_mac10_6

annotate CADDSuite-1.0.1/data/OpenBabel/mmfftor.par @ 5:e30a41af9d2b

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Uploaded
author marcel
date Tue, 15 Nov 2011 10:53:16 -0500
parents
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1 *
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2 * Copyright (c) Merck and Co., Inc., 1994
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3 * All Rights Reserved
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4 *
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5 * MMFF TORSION PARAMETERS- Rev: 26-OCT-94 Source: MMFF94
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6 * C94 - CORE MMFF94 parameter - from fits to conformational energies
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7 * X94 - EXTD MMFF94 parameter - also from fits to conformational E's
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8 * E94 - EXTD MMFF94 parameter - from empirical rule
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9 * #E94 - Adjusted from empirical rule value
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10 *
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11 * atom types V1 V2 V3 Source
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12 0 0 1 1 0 0.000 0.000 0.300 C94 0:*-1-1-* Def
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13 5 0 1 1 0 0.200 -0.800 1.500 C94 5:*-1-1-* Def
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14 0 1 1 1 1 0.103 0.681 0.332 C94
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15 5 1 1 1 1 0.144 -0.547 1.126 C94
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16 0 1 1 1 2 -0.295 0.438 0.584 C94
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17 0 1 1 1 3 0.066 -0.156 0.143 C94
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18 0 1 1 1 5 0.639 -0.630 0.264 C94
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19 0 1 1 1 6 -0.688 1.757 0.477 C94
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20 5 1 1 1 6 0.000 0.000 0.054 C94
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51 0 0 1 2 0 0.000 0.000 0.000 C94 0:*-1-2-* Def
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52 2 0 1 2 0 0.000 0.000 0.000 E94 2:*-1-2-* Def
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53 5 0 1 2 0 0.000 0.000 0.000 C94 5:*-1-2-* Def
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54 0 0 1 2 2 0.000 0.000 -0.650 C94 0:*-1-2=2 Def
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