Mercurial > repos > marcel > caddsuite_linux_x86_64
diff CADDSuite-1.6/data/OpenBabel/mmffpbci.par @ 18:026f5a483650 draft default tip
Deleted selected files
| author | marcel |
|---|---|
| date | Sun, 30 Nov 2014 03:47:45 -0500 |
| parents | 25a03362403c |
| children |
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--- a/CADDSuite-1.6/data/OpenBabel/mmffpbci.par Sat Dec 15 13:10:41 2012 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,106 +0,0 @@ -* -* Copyright (c) Merck and Co., Inc., 1994 -* All Rights Reserved -* -* MMFF Partial Bond Charge Incs and Formal-Charge Adj. Factors: 19-MAY-1994 -* -* type pbci fcadj Origin/Comment -0 1 0.000 0.000 Fitted default -0 2 -0.135 0.000 Fitted default -0 3 -0.095 0.000 Fitted default -0 4 -0.200 0.000 Fitted default -0 5 -0.023 0.000 Fitted default -0 6 -0.243 0.000 Fitted default -0 7 -0.687 0.000 Fitted default -0 8 -0.253 0.000 Fitted default -0 9 -0.306 0.000 Fitted default -0 10 -0.244 0.000 Fitted default -0 11 -0.317 0.000 Fitted default -0 12 -0.304 0.000 Fitted default -0 13 -0.238 0.000 Fitted default -0 14 -0.208 0.000 Fitted default -0 15 -0.236 0.000 Fitted default -0 16 -0.475 0.000 Fitted default -0 17 -0.191 0.000 Fitted default -0 18 -0.118 0.000 Fitted default -0 19 0.094 0.000 Fitted default -0 20 -0.019 0.000 Fitted default -0 21 0.157 0.000 Fitted default -0 22 -0.095 0.000 Fitted default -0 23 0.193 0.000 Fitted default -0 24 0.257 0.000 Fitted default -0 25 0.012 0.000 Fitted default -0 26 -0.142 0.000 Fitted default -0 27 0.094 0.000 Fitted default -0 28 0.058 0.000 Fitted default -0 29 0.207 0.000 Fitted default -0 30 -0.166 0.000 Fitted default -0 31 0.161 0.000 Fitted default -0 32 -0.732 0.500 Fitted default -0 33 0.257 0.000 Fitted default -0 34 -0.491 0.000 Fitted default -0 35 -0.456 0.500 Fitted default -0 36 -0.031 0.000 Fitted default -0 37 -0.127 0.000 Fitted default -0 38 -0.437 0.000 Fitted default -0 39 -0.104 0.000 Fitted default -0 40 -0.264 0.000 Fitted default -0 41 0.052 0.000 Fitted default -0 42 -0.757 0.000 Fitted default -0 43 -0.326 0.000 Fitted default -0 44 -0.237 0.000 Fitted default -0 45 -0.260 0.000 Fitted default -0 46 -0.429 0.000 Fitted default -0 47 -0.418 0.000 Fitted default -0 48 -0.525 0.000 Fitted default -0 49 -0.283 0.000 Fitted default -0 50 0.284 0.000 Fitted default -0 51 -1.046 0.000 Fitted default -0 52 -0.546 0.000 Fitted default -0 53 -0.048 0.000 Fitted default -0 54 -0.424 0.000 Fitted default -0 55 -0.476 0.000 Fitted default -0 56 -0.438 0.000 Fitted default -0 57 -0.105 0.000 Fitted default -0 58 -0.488 0.000 Fitted default -0 59 -0.337 0.000 Fitted default -0 60 -0.635 0.000 Fitted default -0 61 -0.265 0.000 Fitted default -0 62 -0.125 0.250 Fitted default -0 63 -0.180 0.000 Fitted default -0 64 -0.181 0.000 Fitted default -0 65 -0.475 0.000 Fitted default -0 66 -0.467 0.000 Fitted default -0 67 -0.099 0.000 == 69 -0 68 -0.135 0.000 Fitted default -0 69 -0.099 0.000 Fitted default -0 70 -0.269 0.000 Fitted default -0 71 -0.071 0.000 Fitted default -0 72 -0.580 0.500 Fitted default -0 73 -0.200 0.000 Fitted default -0 74 -0.301 0.000 Fitted default -0 75 -0.255 0.000 Fitted default -0 76 -0.568 0.250 Fitted default -0 77 -0.282 0.000 Fitted default -0 78 -0.168 0.000 Fitted default -0 79 -0.471 0.000 == (65+66)/2 -0 80 -0.144 0.000 Fitted default -0 81 -0.514 0.000 Fitted default -0 82 -0.099 0.000 == 69 -0 83 0.000 0.000 Unused -0 84 0.000 0.000 Unused -0 85 0.000 0.000 Unused -0 86 0.000 0.000 Unused -0 87 0.000 0.000 Unused -0 88 0.000 0.000 Unused -0 89 0.000 0.000 Unused -0 90 0.000 0.000 Unused -0 91 0.000 0.000 Unused -0 92 1.000 0.000 Ionic charge -0 93 1.000 0.000 Ionic charge -0 94 1.000 0.000 Ionic charge -0 95 2.000 0.000 Ionic charge -0 96 2.000 0.000 Ionic charge -0 97 1.000 0.000 Ionic charge -0 98 2.000 0.000 Ionic charge -$