Mercurial > repos > marcel > caddsuite_linux_x86_64
diff CADDSuite-1.5/data/OpenBabel/mmffs_oop.par @ 15:ac342506cd4e draft
CADDSuite version 1.5
| author | Marcel Schumann <schumann.marcel@gmail.com> |
|---|---|
| date | Tue, 24 Jul 2012 11:08:49 -0400 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite-1.5/data/OpenBabel/mmffs_oop.par Tue Jul 24 11:08:49 2012 -0400 @@ -0,0 +1,128 @@ +* +* Copyright (c) Merck and Co., Inc., 1994,1995,1996,1997,1998,1999 +* All Rights Reserved +* +* MMFF94s OUT-OF-PLANE PARAMETERS +* C94 - CORE MMFF94 parameter, from fits to HF/6-31G* 2nd D's +* C94S - CORE MMFF94s parameter,adjusted to promote planarity +* #C94 - Value adjusted from CORE MMFF94 value +* +* MMFF atom types koop Source + 0 2 0 0 0.020 *-2-*-* C94 DEF + 1 2 1 2 0.030 C94 + 1 2 2 2 0.027 C94 + 1 2 2 3 0.026 C94 + 1 2 2 5 0.013 C94 + 1 2 2 37 0.032 C94 + 2 2 2 5 0.013 C94 + 2 2 3 5 0.012 C94 + 2 2 5 5 0.006 C94 + 2 2 5 6 0.027 C94 + 2 2 5 37 0.017 C94 + 2 2 5 40 0.012 C94 + 2 2 5 41 0.008 C94 + 0 3 0 0 0.130 *-3-*-* C94 DEF + 1 3 1 7 0.146 C94 + 1 3 2 7 0.138 C94 + 1 3 3 7 0.134 C94 + 1 3 5 7 0.122 C94 + 1 3 6 7 0.141 C94 + 1 3 7 10 0.129 C94 + 1 3 7 37 0.138 C94 + 2 3 5 7 0.113 C94 + 2 3 5 9 0.081 C94 + 2 3 6 7 0.127 C94 + 2 3 7 10 0.116 C94 + 3 3 5 7 0.113 C94 + 3 3 6 7 0.127 C94 + 5 3 5 7 0.103 C94 + 5 3 5 9 0.074 C94 + 5 3 5 54 0.078 C94 + 5 3 6 7 0.119 C94 + 5 3 7 10 0.102 C94 + 5 3 9 40 0.067 C94 + 6 3 7 37 0.127 C94 + 7 3 10 10 0.113 C94 + 7 3 20 20 0.151 C94 + 9 3 40 40 0.057 C94 + 0 8 0 0 0.000 *-8-*-* C94 DEF + 0 10 0 0 0.015 *-10-*-* C94S DEF + 1 10 1 3 0.015 C94S + 1 10 3 6 0.015 C94 + 1 10 3 28 0.015 C94S + 3 10 3 28 0.015 C94S + 3 10 28 28 0.015 C94S + 0 17 0 0 0.000 *-17-*-* E94 DEF + 0 26 0 0 0.000 *-26-*-* CE4 DEF + 0 30 0 0 0.010 *-30-*-* C94 DEF + 5 30 20 30 0.008 C94 + 0 37 0 0 0.035 *-37-*-* C94 DEF + 1 37 37 37 0.040 C94 + 2 37 37 37 0.031 C94 + 3 37 37 37 0.027 C94 + 5 37 37 37 0.015 C94 + 5 37 37 38 0.046 C94 + 5 37 37 63 0.008 C94 + 5 37 37 64 0.012 C94 + 5 37 37 69 0.016 C94 + 5 37 38 38 0.084 C94 + 6 37 37 37 0.048 C94 + 15 37 37 37 0.025 C94 + 37 37 37 40 0.046 C94 + 0 39 0 0 0.020 *-39-*-* C94 DEF + 1 39 63 63 0.012 C94 + 23 39 63 63 -0.014 C94 + 23 39 63 65 0.021 C94 + 23 39 65 65 0.062 C94 + 0 40 0 0 0.030 *-40-*-* C94S DEF + 1 40 28 37 0.030 C94S + 2 40 28 28 0.030 C94S + 3 40 28 28 0.030 C94S + 28 40 28 37 0.030 C94S + 0 41 0 0 0.180 *-41-*-* C94 DEF + 1 41 32 32 0.178 C94 + 2 41 32 32 0.161 C94 + 5 41 32 32 0.158 C94 + 0 43 0 0 0.000 *-43-*-* E94 DEF + 0 45 0 0 0.150 *-45-*-* E94 DEF + 0 49 0 0 0.000 *-49-*-* E94 DEF + 50 49 50 50 0.000 #C94 + 0 54 0 0 0.020 *-54-*-* C94 DEF + 1 54 3 36 0.016 C94 + 3 54 36 36 0.018 C94 + 0 55 0 0 0.020 *-55-*-* C94 DEF + 1 55 36 57 0.020 #C94 + 36 55 36 57 0.020 #C94 + 0 56 0 0 0.020 *-56-*-* C94 DEF + 1 56 36 57 0.020 #C94 + 36 56 36 57 0.020 #C94 + 0 57 0 0 0.080 *-57-*-* C94 DEF + 5 57 55 55 0.038 C94 + 56 57 56 56 0.158 C94 + 0 58 0 0 0.025 *-58-*-* E94 DEF + 0 63 0 0 0.050 *-63-*-* C94 DEF + 5 63 39 64 0.019 C94 + 5 63 39 66 0.068 C94 + 5 63 44 64 0.014 C94 + 5 63 44 66 0.055 C94 + 5 63 59 64 0.033 C94 + 5 63 59 66 0.085 C94 + 37 63 39 64 0.010 C94 + 0 64 0 0 0.040 *-64-*-* C94 DEF + 5 64 63 64 0.006 C94 + 5 64 63 66 0.043 C94 + 5 64 64 65 0.052 C94 + 5 64 65 66 0.094 C94 + 37 64 63 64 -0.011 C94 + 0 67 0 0 0.070 *-67-*-* E94 DEF + 0 69 0 0 0.070 *-69-*-* C94 DEF + 32 69 37 37 0.067 C94 + 0 73 0 0 0.000 *-73-*-* E94 DEF + 0 78 0 0 0.045 *-78-*-* C94 DEF + 5 78 78 81 0.046 C94 + 0 80 0 0 0.080 *-80-*-* C94 DEF + 5 80 81 81 0.057 C94 + 0 81 0 0 0.025 *-81-*-* C94 DEF + 36 81 78 80 0.016 C94 + 0 82 0 0 0.000 *-82-*-* E94 DEF +$