Mercurial > repos > marcel > caddsuite_linux_x86_64
annotate CADDSuite-1.5/data/OpenBabel/mmffs_oop.par @ 16:1a24aef40d01 draft
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author | marcel |
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date | Tue, 24 Jul 2012 11:10:07 -0400 |
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1 * |
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2 * Copyright (c) Merck and Co., Inc., 1994,1995,1996,1997,1998,1999 |
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3 * All Rights Reserved |
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4 * |
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5 * MMFF94s OUT-OF-PLANE PARAMETERS |
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6 * C94 - CORE MMFF94 parameter, from fits to HF/6-31G* 2nd D's |
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7 * C94S - CORE MMFF94s parameter,adjusted to promote planarity |
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8 * #C94 - Value adjusted from CORE MMFF94 value |
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9 * |
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10 * MMFF atom types koop Source |
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11 0 2 0 0 0.020 *-2-*-* C94 DEF |
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13 1 2 2 2 0.027 C94 |
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39 5 3 5 9 0.074 C94 |
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40 5 3 5 54 0.078 C94 |
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48 0 8 0 0 0.000 *-8-*-* C94 DEF |
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49 0 10 0 0 0.015 *-10-*-* C94S DEF |
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50 1 10 1 3 0.015 C94S |
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53 3 10 3 28 0.015 C94S |
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55 0 17 0 0 0.000 *-17-*-* E94 DEF |
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56 0 26 0 0 0.000 *-26-*-* CE4 DEF |
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125 0 81 0 0 0.025 *-81-*-* C94 DEF |
ac342506cd4e
CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff
changeset
|
126 36 81 78 80 0.016 C94 |
ac342506cd4e
CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff
changeset
|
127 0 82 0 0 0.000 *-82-*-* E94 DEF |
ac342506cd4e
CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff
changeset
|
128 $ |