Mercurial > repos > marpiech > norwich_tools_docking2
comparison tools/rdock/data/sf/Tripos52_dihedrals.prm @ 3:279ba0732f87 draft default tip
planemo upload
| author | marpiech |
|---|---|
| date | Mon, 29 Aug 2016 09:07:58 -0400 |
| parents | |
| children |
comparison
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| 2:7e52b8fb2df4 | 3:279ba0732f87 |
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| 1 RBT_PARAMETER_FILE_V1.00 | |
| 2 TITLE Dihedral parameters from Tripos 5.2 forcefield | |
| 3 VERSION $Id: //depot/dev/client3/rdock/2013.1/data/sf/Tripos52_dihedrals.prm#2 $ | |
| 4 ################################################################################ | |
| 5 # | |
| 6 # Revision history: | |
| 7 # | |
| 8 # 05 Dec 2003 (DM) Added extra params by analogy, and from COSMIC(90)! | |
| 9 # to cover all GOLD/FLEXX/NA ligands (except sulphonamide params) | |
| 10 # 09 May 2002 (DM) Initial version from J Comp Chem, 10 (1989) 982-1012 | |
| 11 ################################################################################ | |
| 12 # | |
| 13 DEFAULT 0.200,+3 | |
| 14 | |
| 15 SECTION C.1_C.1 | |
| 16 *_* 0.000,+1 | |
| 17 END_SECTION | |
| 18 | |
| 19 SECTION C.1_C.2 | |
| 20 *_* 0.000,+1 | |
| 21 END_SECTION | |
| 22 | |
| 23 SECTION C.2_C.2 | |
| 24 *_* 1.424,-2 | |
| 25 END_SECTION | |
| 26 | |
| 27 SECTION C.1_C.3 | |
| 28 *_* 0.000,+1 | |
| 29 END_SECTION | |
| 30 | |
| 31 SECTION C.2_C.3 | |
| 32 *_* 0.120,-3 | |
| 33 *_C.2 0.126,+3 | |
| 34 *_C.3 0.126,+3 | |
| 35 *_H 0.274,+3 | |
| 36 O.2_C.3 0.700,-3 | |
| 37 C.2_C.2 0.126,-3 | |
| 38 C.2_H 0.273,-3 | |
| 39 C.3_C.2 0.126,+3 | |
| 40 C.3_C.3 0.126,+3 | |
| 41 C.3_H 0.274,+3 | |
| 42 H_C.2 0.274,+3 | |
| 43 H_C.3 0.274,+3 | |
| 44 H_H 0.274,+3 | |
| 45 C.2_* 0.126,-3 | |
| 46 H_* 0.274,+3 | |
| 47 C.2_C.3 0.126,-3 | |
| 48 END_SECTION | |
| 49 | |
| 50 SECTION C.3_C.3 | |
| 51 *_* 0.200,+3 | |
| 52 C.2_C.2 0.040,+3 | |
| 53 C.2_C.3 0.126,+3 | |
| 54 C.3_C.2 0.126,+3 | |
| 55 C.3_C.3 0.500,+3 | |
| 56 *_H 0.320,+3 | |
| 57 H_* 0.320,+3 | |
| 58 END_SECTION | |
| 59 | |
| 60 SECTION C.1_C.ar | |
| 61 *_* 0.000,+1 | |
| 62 END_SECTION | |
| 63 | |
| 64 SECTION C.2_C.ar | |
| 65 *_* 1.600,-2 | |
| 66 END_SECTION | |
| 67 | |
| 68 SECTION C.cat_C.ar | |
| 69 *_* 1.600,-2 | |
| 70 END_SECTION | |
| 71 | |
| 72 SECTION C.3_C.ar | |
| 73 *_* 0.120,-3 | |
| 74 END_SECTION | |
| 75 | |
| 76 SECTION C.ar_C.ar | |
| 77 *_* 0.600,-2 | |
| 78 END_SECTION | |
| 79 | |
| 80 SECTION C.1_N.2 | |
| 81 *_* 0.000,+1 | |
| 82 END_SECTION | |
| 83 | |
| 84 SECTION C.2_N.2 | |
| 85 *_* 12.00,-2 | |
| 86 END_SECTION | |
| 87 | |
| 88 SECTION C.3_N.2 | |
| 89 *_* 0.400,-3 | |
| 90 END_SECTION | |
| 91 | |
| 92 SECTION C.ar_N.2 | |
| 93 *_* 1.600,-2 | |
| 94 END_SECTION | |
| 95 | |
| 96 SECTION N.2_N.2 | |
| 97 *_* 1.600,-2 | |
| 98 END_SECTION | |
| 99 | |
| 100 SECTION C.2_N.3 | |
| 101 *_* 0.120,-3 | |
| 102 END_SECTION | |
| 103 | |
| 104 SECTION C.3_N.3 | |
| 105 *_* 0.200,+3 | |
| 106 END_SECTION | |
| 107 | |
| 108 SECTION C.3_N.4 | |
| 109 *_* 0.200,+3 | |
| 110 END_SECTION | |
| 111 | |
| 112 SECTION C.ar_N.3 | |
| 113 *_* 0.120,-3 | |
| 114 END_SECTION | |
| 115 | |
| 116 SECTION C.ar_N.4 | |
| 117 *_* 0.120,-3 | |
| 118 END_SECTION | |
| 119 | |
| 120 SECTION N.3_N.3 | |
| 121 *_* 0.200,+3 | |
| 122 END_SECTION | |
| 123 | |
| 124 SECTION C.2_N.am | |
| 125 *_* 6.460,-2 | |
| 126 END_SECTION | |
| 127 | |
| 128 SECTION C.3_N.am | |
| 129 *_* 0.200,+3 | |
| 130 END_SECTION | |
| 131 | |
| 132 SECTION C.ar_N.am | |
| 133 *_* 1.600,-2 | |
| 134 END_SECTION | |
| 135 | |
| 136 SECTION N.2_N.am | |
| 137 *_* 1.600,-2 | |
| 138 END_SECTION | |
| 139 | |
| 140 SECTION N.3_N.am | |
| 141 *_* 0.120,-3 | |
| 142 END_SECTION | |
| 143 | |
| 144 SECTION N.4_N.am | |
| 145 *_* 0.120,-3 | |
| 146 END_SECTION | |
| 147 | |
| 148 SECTION N.am_N.am | |
| 149 *_* 1.600,-2 | |
| 150 END_SECTION | |
| 151 | |
| 152 SECTION C.2_N.pl3 | |
| 153 *_* 12.00,-2 | |
| 154 END_SECTION | |
| 155 | |
| 156 SECTION C.3_N.pl3 | |
| 157 *_* 0.400,-3 | |
| 158 END_SECTION | |
| 159 | |
| 160 SECTION C.ar_N.pl3 | |
| 161 *_* 1.600,-2 | |
| 162 END_SECTION | |
| 163 | |
| 164 SECTION N.2_N.pl3 | |
| 165 *_* 1.600,-2 | |
| 166 END_SECTION | |
| 167 | |
| 168 SECTION N.pl3_N.pl3 | |
| 169 *_* 1.600,-2 | |
| 170 END_SECTION | |
| 171 | |
| 172 SECTION C.2_O.3 | |
| 173 *_* 5.800,-2 | |
| 174 END_SECTION | |
| 175 | |
| 176 SECTION C.3_O.3 | |
| 177 *_* 1.200,+3 | |
| 178 END_SECTION | |
| 179 | |
| 180 SECTION C.ar_O.3 | |
| 181 *_* 1.200,-2 | |
| 182 END_SECTION | |
| 183 | |
| 184 SECTION N.2_O.3 | |
| 185 *_* 1.000,+2 | |
| 186 END_SECTION | |
| 187 | |
| 188 SECTION N.3_O.3 | |
| 189 *_* 0.200,+3 | |
| 190 END_SECTION | |
| 191 | |
| 192 SECTION N.am_O.3 | |
| 193 *_* 1.000,-2 | |
| 194 END_SECTION | |
| 195 | |
| 196 SECTION N.pl3_O.3 | |
| 197 *_* 1.000,-2 | |
| 198 END_SECTION | |
| 199 | |
| 200 SECTION C.2_P.3 | |
| 201 *_* 1.000,-2 | |
| 202 END_SECTION | |
| 203 | |
| 204 SECTION C.3_P.3 | |
| 205 *_* 0.400,+3 | |
| 206 END_SECTION | |
| 207 | |
| 208 SECTION C.ar_P.3 | |
| 209 *_* 1.000,+3 | |
| 210 END_SECTION | |
| 211 | |
| 212 SECTION O.3_P.3 | |
| 213 *_* 0.400,+3 | |
| 214 END_SECTION | |
| 215 | |
| 216 SECTION C.2_S.2 | |
| 217 *_* 1.000,-2 | |
| 218 END_SECTION | |
| 219 | |
| 220 SECTION C.3_S.2 | |
| 221 *_* 0.400,+3 | |
| 222 END_SECTION | |
| 223 | |
| 224 SECTION C.ar_S.2 | |
| 225 *_* 1.000,+3 | |
| 226 END_SECTION | |
| 227 | |
| 228 SECTION N.3_S.2 | |
| 229 *_* 0.400,+3 | |
| 230 END_SECTION | |
| 231 | |
| 232 SECTION C.2_S.3 | |
| 233 *_* 1.000,-2 | |
| 234 END_SECTION | |
| 235 | |
| 236 SECTION C.3_S.3 | |
| 237 *_* 0.400,+3 | |
| 238 END_SECTION | |
| 239 | |
| 240 SECTION C.ar_S.3 | |
| 241 *_* 1.000,+3 | |
| 242 END_SECTION | |
| 243 | |
| 244 SECTION S.3_S.3 | |
| 245 *_* 4.000,+3 | |
| 246 END_SECTION | |
| 247 |