Mercurial > repos > marcel > caddsuite_linux_x86_64

annotate CADDSuite/data/OpenBabel/mmffbndk.par @ 3:ff6df146c0d5

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Uploaded
author marcel
date Sun, 26 Jun 2011 13:53:57 -0400
parents bac3c274238f
children
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bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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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 BOND LENGTH, FORCE CONSTANT DEFAULT-RULE PARAMETERS
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6 * C94 = Fitted to ab-initio derived core MMFF94 force constants
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7 * E94 = Based on Herschberg/Laurie parameterization of Badger's rule
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8 *
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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9 * species r0-ref kb-ref Source
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10 1 6 1.084 5.15 C94
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11 1 7 1.001 7.35 C94
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12 1 8 0.947 9.10 C94
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13 1 9 0.92 10.6 E94
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14 1 14 1.48 2.3 E94
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15 1 15 1.415 2.95 C94
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16 1 16 1.326 4.30 C94
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17 1 17 1.28 4.3 E94
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18 1 35 1.41 4.2 E94
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19 1 53 1.60 2.7 E94
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20 6 6 1.512 3.80 C94
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21 6 7 1.439 4.55 C94
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22 6 8 1.393 5.40 C94
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23 6 9 1.353 6.20 C94
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24 6 14 1.86 2.6 E94
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25 6 15 1.84 2.7 E94
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26 6 16 1.812 2.85 C94
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27 6 17 1.781 2.75 C94
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28 6 35 1.94 2.6 E94
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29 6 53 2.16 1.4 E94
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30 7 7 1.283 6.00 C94
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31 7 8 1.333 5.90 C94
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32 7 9 1.36 5.9 E94
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33 7 14 1.74 3.7 E94
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34 7 15 1.65 4.8 E94
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35 7 16 1.674 3.75 C94
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36 7 17 1.75 3.5 E94
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37 7 35 1.90 2.9 E94
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38 7 53 2.10 1.6 E94
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39 8 8 1.48 3.6 E94
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40 8 9 1.42 4.6 E94
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41 8 14 1.63 5.2 E94
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42 8 15 1.66 4.7 E94
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43 8 16 1.470 9.90 C94
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44 8 17 1.70 4.1 E94
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45 8 35 1.85 3.4 E94
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46 8 53 2.05 1.6 E94
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47 9 14 1.57 6.4 E94
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48 9 15 1.54 7.1 E94
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49 9 16 1.55 6.9 E94
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50 14 14 2.32 1.3 E94
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51 14 15 2.25 1.5 E94
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52 14 16 2.15 2.0 E94
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53 14 17 2.02 3.1 E94
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54 14 35 2.19 2.1 E94
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55 14 53 2.44 1.5 E94
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56 15 15 2.21 1.7 E94
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57 15 16 2.10 2.4 E94
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58 15 17 2.03 3.0 E94
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59 15 35 2.21 2.0 E94
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60 15 53 2.47 1.4 E94
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61 16 16 2.052 2.50 C94
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62 16 17 2.04 2.9 E94
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63 16 35 2.24 1.9 E94
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64 16 53 2.40 1.7 E94
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65 17 17 1.99 3.5 E94
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66 35 35 2.28 2.4 E94
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67 53 53 2.67 1.6 E94
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68 $