/usr/share/openbabel/2.3.2/ghemical.prm is in libopenbabel4v5 2.3.2+dfsg-2.2build1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 | //
// The parameters int his file are taken from ghemical.
//
// atomtypes and typerules 09.05.2000 (based on Tripos 5.2 and MMFF94)
// [SMARTS] [atomtype id number] [typerule] [description]
//
// must be sorted according to the ELEMENT and COMPLEXITY OF THE TYPERULE!!!
atom [*] FFFF
atom [#1] 0100 (-*) "general hydrogen"
atom [#6] 0600 (-*) "general sp3 carbon"
atom [#6]=* 0601 (=*) "general sp2 carbon"
atom [#6]#* 0602 (#*) "general sp carbon"
atom [#6](=*)=* 0602 (=*,=*) "allenic sp carbon"
atom [c] 0603 (~*,~*) "aromatic sp2 carbon"
//atom [#6^3r3] 0604 ([-*?*-]) "sp3 carbon in a 3-membered ring"
//atom [#6^3r4] 0605 ([-*?*?*-]) "sp3 carbon in a 4-membered ring"
atom [N] 0700 (-*) "general sp3 nitrogen"
atom [N]=* 0701 (=*) "general sp2 nitrogen"
atom [N]#* 0702 (#*) "general sp nitrogen"
atom [n] 0703 (~*,~*) "aromatic sp2 nitrogen"
atom [ND4] 0704 (-*,-*,-*,-*) "ammonium nitrogen"
atom [#7][C]=O 0705 (-C(=O)) "amide nitrogen"
atom [O] 0800 (-*) "general sp3 oxygen"
atom [O]=* 0801 (=*) "general sp2 oxygen"
atom [F]* 0900 (-*) "general fluorine"
atom [P] 0F00 (-*) "general sp3 phosphorus"
atom [S] 1000 (-*) "general sp3 sulphur"
atom [S]=* 1001 (=*) "general sp2 sulphur"
atom [S]=[#8] 1002 (=O) "sulfoxide sulphur"
atom [S](=O)=O 1003 (=O,=O) "sulfone sulphur"
atom [Cl]* 1100 (-*) "general chlorine"
atom [Br]* 2300 (-*) "general bromine"
atom [I]* 3500 (-*) "general iodine"
// bond stretching parameters 09.05.2000 (based on Tripos 5.2 and MMFF94)
// [id #1] [id #2] [bondtype] [opt] [fc]
//
// wildcard atomtype is FFFF !!!!!!!!!!!!!!!!!!!!!!!!!!!
// wildcard atomtype is FFFF !!!!!!!!!!!!!!!!!!!!!!!!!!!
// wildcard atomtype is FFFF !!!!!!!!!!!!!!!!!!!!!!!!!!!
//
// parameters containing those should be left last since the first matching
// one is chosen. that is, choose normal parameters if there is any matching
// one, and take wildcarded one only if there is no better choice...
//
// [opt] = Å
// [fc] = kcal/(mol * Å^2)
bond 0602 0602 T 1.204 1400.0
bond 0602 0602 S 1.380 700.0
bond 2300 0601 S 1.890 500.0
bond 0602 0601 S 1.440 1340.0
bond 0602 0601 D 1.440 1340.0
bond 0601 0601 D 1.335 1340.0
bond 0601 0601 S 1.470 700.0
bond 0602 0600 S 1.458 640.0
bond 0601 0600 S 1.501 639.0
bond 0600 0600 S 1.540 633.6
bond 2300 0603 S 1.850 500.0
bond 0602 0603 S 1.440 1340.0
bond 0601 0603 S 1.510 1340.0
bond 0600 0603 S 1.525 640.0
bond 0603 0603 C 1.395 1400.0
bond 0603 0603 S 1.480 1000.0
bond 0601 1100 S 1.750 520.0
bond 0600 1100 S 1.767 600.0
bond 0603 1100 S 1.750 513.4
bond 0601 2300 S 1.850 520.0
bond 0600 2300 S 1.867 600.0
bond 0603 2300 S 1.850 513.4
bond 0601 0900 S 1.330 1200.0
bond 0600 0900 S 1.360 600.0
bond 0603 0900 S 1.330 500.0
bond 0602 0100 S 1.056 700.0
bond 0601 0100 S 1.089 692.0
bond 0600 0100 S 1.100 662.4
bond 0603 0100 S 1.084 692.0
bond 0600 3500 S 2.050 490.0 //added 20050225
bond 0601 3500 S 2.050 490.0 //added 20050225
bond 0602 3500 S 2.050 490.0 //added 20050225
bond 0603 3500 S 2.050 490.0
bond 0602 0702 T 1.158 1600.0
bond 0602 0701 S 1.330 1300.0
bond 0602 0701 D 1.330 1300.0
bond 0601 0701 D 1.270 1305.9
bond 0601 0701 S 1.444 1300.0
bond 0600 0701 S 1.440 760.2
bond 0603 0701 S 1.346 1305.9
bond 0701 0701 D 1.346 1305.9
bond 0701 0701 S 1.418 1300.0
bond 0601 0700 S 1.330 1300.0
bond 0600 0700 S 1.470 760.0
bond 0603 0700 S 1.410 720.0
bond 0100 0700 S 1.080 692.0
bond 0601 0704 S 1.330 1300.0
bond 0600 0704 S 1.470 760.0
bond 0603 0704 S 1.410 720.0
bond 0601 0705 S 1.345 870.1
bond 0600 0705 S 1.450 677.6
bond 0603 0705 S 1.416 1090.1
bond 0100 0705 S 1.000 700.0
bond 0701 0705 S 1.440 667.6
bond 0705 0705 S 1.450 744.5
bond 0603 0703 C 1.346 1305.9
bond 0703 0703 C 1.330 1400.0
bond 0601 0801 D 1.220 1555.2
bond 0705 0801 S 1.240 1120.0
bond 0705 0801 D 1.210 680.0
bond 0601 0800 S 1.330 699.8
bond 0600 0800 S 1.430 618.9
bond 0603 0800 S 1.390 700.0
bond 0100 0800 S 0.950 1007.5
bond 0701 0800 S 1.405 1200.0
bond 0705 0800 S 1.400 620.0
bond 0800 0800 S 1.480 1172.2
bond 0600 0F00 S 1.830 407.6
bond 0801 0F00 S 1.490 1400.0
bond 0801 0F00 D 1.490 1400.0
bond 0800 0F00 S 1.600 800.0
bond 0601 1001 D 1.710 400.0
bond 0600 1001 S 1.800 381.6
bond 0603 1001 S 1.740 700.0
bond 0601 1000 S 1.780 360.0
bond 0600 1000 S 1.817 381.6
bond 0603 1000 S 1.770 360.0
bond 0700 1000 S 1.625 360.0
bond 0704 1000 S 1.625 360.0
bond 0801 1000 D 1.450 600.0
bond 1000 1000 S 2.030 600.0
bond 0601 1002 S 1.710 360.0
bond 0600 1002 S 1.800 381.6
bond 0801 1002 D 1.450 600.0
bond 0800 1002 S 1.500 600.0
bond 0600 1003 S 1.800 381.6
bond 0801 1003 D 1.450 600.0
bond 0800 1003 S 1.500 600.0
bond FFFF 0100 S 1.008 700.0
// angle bending parameters 09.05.2000 (based on Tripos 5.2 and MMFF94)
// [id #1] [id #2] [id #3] [bt12][bt23] [opt] [fc]
//
// ordering should be made similarly as in parameters1.txt!!!!!!!
// original Tripos 5.2 did not contain the bond types here at all...
//
// [opt] = deg
// [fc] = kcal/(mol * deg^2)
angle 0602 0602 0601 ?? 180.0 0.040
angle 0601 0602 0702 ?? 180.0 0.040
angle 0600 0602 0702 ?? 180.0 0.040
angle 0603 0602 0702 ?? 180.0 0.040
angle 0702 0602 0800 ?? 180.0 0.040
angle 2300 0601 2300 ?? 120.0 0.020
angle 2300 0601 0601 ?? 120.0 0.036
angle 0601 0601 0601 ?? 121.7 0.018
angle 0602 0601 0600 ?? 120.0 0.024
angle 0601 0601 0600 ?? 121.0 0.024
angle 0600 0601 0600 ?? 116.4 0.046
angle 0602 0601 0603 ?? 120.0 0.024
angle 0601 0601 0603 ?? 120.0 0.026
angle 0600 0601 0603 ?? 120.0 0.024
angle 0603 0601 0603 ?? 120.0 0.024
angle 0601 0601 1100 ?? 120.0 0.036
angle 0603 0601 1100 ?? 120.0 0.036
angle 1100 0601 1100 ?? 122.0 0.030
angle 0601 0601 2300 ?? 120.0 0.036
angle 0603 0601 2300 ?? 120.0 0.036
angle 2300 0601 2300 ?? 122.0 0.030
angle 0602 0601 0701 ?? 123.0 0.070
angle 0601 0601 0701 ?? 120.0 0.024
angle 0600 0601 0701 ?? 118.0 0.020
angle 0603 0601 0701 ?? 120.0 0.040
angle 0601 0601 0700 ?? 120.0 0.024
angle 0600 0601 0700 ?? 118.0 0.040
angle 0701 0601 0700 ?? 121.8 0.030
angle 0700 0601 0700 ?? 116.4 0.030
angle 0601 0601 0705 ?? 120.0 0.024
angle 0600 0601 0705 ?? 117.0 0.020
angle 0603 0601 0705 ?? 120.0 0.040
angle 0701 0601 0705 ?? 123.0 0.070
angle 0705 0601 0705 ?? 120.0 0.030
angle 0602 0601 0801 ?? 120.0 0.060
angle 0601 0601 0801 ?? 120.0 0.026
angle 0600 0601 0801 ?? 120.0 0.026
angle 0603 0601 0801 ?? 120.0 0.026
angle 0700 0601 0801 ?? 120.0 0.026
angle 0705 0601 0801 ?? 123.0 0.030
angle 0601 0601 0800 ?? 120.0 0.072
angle 0600 0601 0800 ?? 114.0 0.030
angle 0603 0601 0800 ?? 120.0 0.030
angle 0705 0601 0800 ?? 110.5 0.014
angle 0801 0601 0800 ?? 120.0 0.030
angle 0701 0601 1000 ?? 125.6 0.028
angle 0705 0601 1000 ?? 111.5 0.030
angle 0801 0601 1000 ?? 125.0 0.016
angle 0601 0600 0601 ?? 109.5 0.018
angle 0602 0600 0600 ?? 109.5 0.024
angle 0601 0600 0600 ?? 109.5 0.018
angle 0600 0600 0600 ?? 109.5 0.024
angle 0601 0600 0603 ?? 109.5 0.018
angle 0600 0600 0603 ?? 109.5 0.024
angle 0603 0600 0603 ?? 109.5 0.018
angle 0600 0600 1100 ?? 109.5 0.020
angle 1100 0600 1100 ?? 109.5 0.020
angle 0600 0600 2300 ?? 109.5 0.020
angle 2300 0600 2300 ?? 109.5 0.020
angle 0603 0600 0900 ?? 110.0 0.024
angle 0900 0600 0900 ?? 109.5 0.040
angle 0601 0600 0100 ?? 110.0 0.016
angle 0100 0600 0100 ?? 109.5 0.024
angle 0600 0600 0701 ?? 109.5 0.018
angle 0601 0600 0700 ?? 109.5 0.018
angle 0600 0600 0700 ?? 109.5 0.024
angle 0603 0600 0700 ?? 109.5 0.018
angle 0601 0600 0705 ?? 109.5 0.022
angle 0600 0600 0705 ?? 109.5 0.018
angle 0603 0600 0705 ?? 109.5 0.020
angle 0100 0600 0705 ?? 110.0 0.020
angle 0701 0600 0705 ?? 109.5 0.020
angle 0705 0600 0705 ?? 109.5 0.040
angle 0900 0600 0703 ?? 109.5 0.040
angle 0601 0600 0800 ?? 109.5 0.022
angle 0600 0600 0800 ?? 109.5 0.022
angle 0603 0600 0800 ?? 109.5 0.018
angle 0705 0600 0800 ?? 109.5 0.020
angle 0800 0600 0800 ?? 109.5 0.020
angle 0600 0600 0F00 ?? 112.0 0.014
angle 0601 0600 1001 ?? 109.5 0.018
angle 0600 0600 1001 ?? 109.5 0.018
angle 0705 0600 1001 ?? 109.5 0.040
angle 0601 0600 1000 ?? 107.8 0.018
angle 0600 0600 1000 ?? 107.8 0.018
angle 0603 0600 1000 ?? 107.8 0.018
angle 0705 0600 1000 ?? 109.5 0.024
angle 0800 0600 1000 ?? 107.8 0.020
angle 2300 0603 0603 ?? 120.0 0.036
angle 0601 0603 0603 ?? 120.0 0.024
angle 0600 0603 0603 ?? 120.0 0.024
angle 0603 0603 0603 ?? 120.0 0.024
angle 0603 0603 1100 ?? 120.0 0.036
angle 0603 0603 2300 ?? 120.0 0.036
angle 0603 0603 0900 ?? 120.0 0.036
angle 0603 0603 3500 ?? 120.0 0.036
angle 0600 0603 0701 ?? 120.0 0.040
angle 0603 0603 0701 ?? 120.0 0.040
angle 0701 0603 0701 ?? 120.0 0.040
angle 0603 0603 0700 ?? 120.0 0.062
angle 0600 0603 0705 ?? 120.0 0.040
angle 0603 0603 0705 ?? 120.0 0.062
angle 0701 0603 0705 ?? 118.0 0.040
angle 0705 0603 0705 ?? 120.0 0.030
angle 0601 0603 0703 ?? 120.0 0.040
angle 0600 0603 0703 ?? 120.0 0.040
angle 0603 0603 0703 ?? 120.0 0.024
angle 0705 0603 0703 ?? 118.0 0.040
angle 0600 0603 0800 ?? 120.0 0.040
angle 0603 0603 0800 ?? 120.0 0.062
angle 0603 0603 1001 ?? 120.0 0.062
angle 0603 0603 1000 ?? 120.0 0.062
angle 0602 0701 0601 ?? 120.0 0.040
angle 0601 0701 0601 ?? 123.0 0.080
angle 0601 0701 0600 ?? 110.0 0.082
angle 0601 0701 0603 ?? 123.0 0.080
angle 0600 0701 0603 ?? 110.0 0.082
angle 0603 0701 0603 ?? 120.0 0.040
angle 0601 0701 0701 ?? 112.0 0.044
angle 0600 0701 0701 ?? 118.0 0.040
angle 0603 0701 0701 ?? 118.0 0.040
angle 0601 0701 0705 ?? 120.0 0.044
angle 0601 0701 0800 ?? 105.0 0.044
angle 0601 0700 0600 ?? 110.0 0.040
angle 0600 0700 0600 ?? 109.5 0.018
angle 0600 0700 0603 ?? 118.0 0.040
angle 0603 0700 0603 ?? 118.0 0.040
angle 0600 0700 1001 ?? 109.5 0.040
angle 0600 0704 0600 ?? 109.5 0.018
angle 0601 0705 0601 ?? 120.0 0.018
angle 0601 0705 0600 ?? 118.0 0.044
angle 0600 0705 0600 ?? 122.0 0.040
angle 0601 0705 0603 ?? 120.0 0.052
angle 0600 0705 0603 ?? 118.0 0.044
angle 0603 0705 0603 ?? 120.0 0.044
angle 0601 0705 0100 ?? 119.0 0.016
angle 0600 0705 0100 ?? 117.0 0.020
angle 0601 0705 0701 ?? 120.0 0.018
angle 0600 0705 0701 ?? 120.0 0.024
angle 0603 0705 0701 ?? 109.5 0.044
angle 0601 0705 0705 ?? 120.0 0.018
angle 0600 0705 0705 ?? 120.0 0.024
angle 0603 0705 0705 ?? 120.0 0.052
angle 0601 0705 0801 ?? 120.0 0.024
angle 0600 0705 0801 ?? 120.0 0.020
angle 0603 0705 0801 ?? 120.0 0.024
angle 0801 0705 0801 ?? 120.0 0.020
angle 0603 0703 0603 ?? 120.0 0.040
angle 0601 0800 0601 ?? 110.0 0.020
angle 0601 0800 0600 ?? 109.5 0.044
angle 0600 0800 0600 ?? 109.5 0.044
angle 0601 0800 0603 ?? 110.0 0.020
angle 0600 0800 0603 ?? 110.0 0.020
angle 0603 0800 0603 ?? 110.0 0.020
angle 0601 0800 0701 ?? 108.5 0.044
angle 0600 0800 0800 ?? 103.9 0.094
angle 0600 0800 0F00 ?? 120.0 0.010
angle 0801 0F00 0801 ?? 109.5 0.020
angle 0801 0F00 0800 ?? 109.5 0.020
angle 0800 0F00 0800 ?? 109.5 0.020
angle 0600 1001 0700 ?? 111.0 0.040
angle 0603 1001 0700 ?? 111.0 0.040
angle 0601 1000 0600 ?? 94.3 0.022
angle 0600 1000 0600 ?? 98.0 0.020
angle 0603 1000 0603 ?? 97.5 0.062
angle 0603 1000 1000 ?? 102.9 0.060
angle 0801 1003 0801 ?? 118.0 0.040
angle FFFF 0601 0100 ?? 120.0 0.012
angle FFFF 0600 0100 ?? 109.5 0.016
angle FFFF 1002 0801 ?? 107.0 0.040
angle FFFF 1003 0801 ?? 107.0 0.040
angle FFFF 0602 FFFF ?? 180.0 0.040
angle FFFF 0601 FFFF ?? 120.0 0.024
angle FFFF 0600 FFFF ?? 109.5 0.020
angle FFFF 0603 FFFF ?? 120.0 0.024
angle FFFF 0702 FFFF ?? 180.0 0.080
angle FFFF 0701 FFFF ?? 120.0 0.040
angle FFFF 0700 FFFF ?? 109.5 0.040
angle FFFF 0704 FFFF ?? 109.5 0.010
angle FFFF 0705 FFFF ?? 120.0 0.020
angle FFFF 0703 FFFF ?? 120.0 0.020
angle FFFF 0800 FFFF ?? 109.5 0.020
angle FFFF 0F00 FFFF ?? 109.5 0.020
angle FFFF 1001 FFFF ?? 110.5 0.040
angle FFFF 1000 FFFF ?? 97.0 0.020
// torsion parameters 09.05.2000 (based on Tripos 5.2 and MMFF94)
// [id #1] [id #2] [id #3] [id #4] [bt12][bt23][bt34] [k] [n] [s]
//
// ordering should be made similarly as in parameters1.txt!!!!!!!
// original Tripos 5.2 did not contain all these bond types here...
//
// [k] = kcal/mol (rotational barrier ???)
torsion 0801 0601 0600 0600 ?S? 0.700 - 3.0
torsion 0601 0600 0600 0601 ?S? 0.040 + 3.0
torsion 0601 0600 0600 0600 ?S? 0.126 + 3.0
torsion 0600 0600 0600 0600 ?S? 0.500 + 3.0
torsion 0601 0601 0600 0601 ?S? 0.126 - 3.0
torsion 0601 0601 0600 0100 ?S? 0.273 - 3.0
torsion 0600 0601 0600 0601 ?S? 0.126 + 3.0
torsion 0600 0601 0600 0600 ?S? 0.126 + 3.0
torsion 0600 0601 0600 0100 ?S? 0.274 + 3.0
torsion 0100 0601 0600 0601 ?S? 0.274 + 3.0
torsion 0100 0601 0600 0600 ?S? 0.274 + 3.0
torsion 0100 0601 0600 0100 ?S? 0.274 + 3.0
torsion 0601 0601 0600 0600 ?S? 0.126 - 3.0
torsion FFFF 0601 0600 0601 ?S? 0.126 + 3.0
torsion FFFF 0601 0600 0600 ?S? 0.126 + 3.0
torsion FFFF 0601 0600 0100 ?S? 0.274 + 3.0
torsion FFFF 0600 0600 0100 ?S? 0.320 + 3.0
torsion 0601 0601 0600 FFFF ?S? 0.126 - 3.0
torsion 0600 0601 0600 FFFF ?S? 0.126 + 3.0
torsion 0100 0601 0600 FFFF ?S? 0.274 + 3.0
torsion FFFF 0602 0602 FFFF ?T? 0.000 + 1.0
torsion FFFF 0602 0602 FFFF ?S? 0.000 + 1.0
torsion FFFF 0602 0601 FFFF ?S? 0.000 + 1.0
torsion FFFF 0602 0601 FFFF ?D? 0.000 + 1.0
torsion FFFF 0601 0601 FFFF ?D? 12.500 - 2.0
torsion FFFF 0601 0601 FFFF ?S? 1.424 - 2.0
torsion FFFF 0602 0600 FFFF ?S? 0.000 + 1.0
torsion FFFF 0601 0600 FFFF ?S? 0.120 - 3.0
torsion FFFF 0600 0600 FFFF ?S? 0.200 + 3.0
torsion FFFF 0602 0603 FFFF ?S? 0.000 + 1.0
torsion FFFF 0601 0603 FFFF ?S? 1.600 - 2.0
torsion FFFF 0600 0603 FFFF ?S? 0.120 - 3.0
torsion FFFF 0603 0603 FFFF ?C? 2.000 - 2.0
torsion FFFF 0603 0603 FFFF ?S? 0.600 - 2.0
torsion FFFF 0602 0701 FFFF ?S? 0.000 + 1.0
torsion FFFF 0602 0701 FFFF ?D? 0.000 + 1.0
torsion FFFF 0601 0701 FFFF ?D? 12.000 - 2.0
torsion FFFF 0601 0701 FFFF ?S? 12.000 - 2.0
torsion FFFF 0600 0701 FFFF ?S? 0.400 - 3.0
torsion FFFF 0603 0701 FFFF ?S? 1.600 - 2.0
torsion FFFF 0701 0701 FFFF ?D? 1.600 - 2.0
torsion FFFF 0701 0701 FFFF ?S? 1.600 - 2.0
torsion FFFF 0601 0700 FFFF ?S? 0.120 - 3.0
torsion FFFF 0600 0700 FFFF ?S? 0.200 + 3.0
torsion FFFF 0603 0700 FFFF ?S? 0.120 - 3.0
torsion FFFF 0700 0700 FFFF ?S? 0.200 + 3.0
torsion FFFF 0601 0705 FFFF ?S? 6.460 - 2.0
torsion FFFF 0600 0705 FFFF ?S? 0.200 + 3.0
torsion FFFF 0603 0705 FFFF ?S? 1.600 - 2.0
torsion FFFF 0701 0705 FFFF ?S? 1.600 - 2.0
torsion FFFF 0700 0705 FFFF ?S? 0.120 - 3.0
torsion FFFF 0705 0705 FFFF ?S? 1.600 - 2.0
torsion FFFF 0603 0703 FFFF ?C? 1.600 - 2.0
torsion FFFF 0601 0800 FFFF ?S? 5.800 - 2.0
torsion FFFF 0600 0800 FFFF ?S? 1.200 + 3.0
torsion FFFF 0603 0800 FFFF ?S? 1.200 - 2.0
torsion FFFF 0701 0800 FFFF ?S? 1.000 + 2.0
torsion FFFF 0700 0800 FFFF ?S? 0.200 + 3.0
torsion FFFF 0601 0F00 FFFF ?S? 1.000 - 2.0
torsion FFFF 0600 0F00 FFFF ?S? 0.400 + 3.0
torsion FFFF 0603 0F00 FFFF ?S? 1.000 + 3.0
torsion FFFF 0800 0F00 FFFF ?S? 0.400 + 3.0
torsion FFFF 0601 1001 FFFF ?D? 1.000 - 2.0
torsion FFFF 0600 1001 FFFF ?S? 0.400 + 3.0
torsion FFFF 0603 1001 FFFF ?S? 1.000 + 3.0
torsion FFFF 0700 1001 FFFF ?S? 0.400 + 3.0
torsion FFFF 0601 1000 FFFF ?S? 1.000 - 2.0
torsion FFFF 0600 1000 FFFF ?S? 0.400 + 3.0
torsion FFFF 0603 1000 FFFF ?S? 1.000 + 3.0
torsion FFFF 1000 1000 FFFF ?S? 4.000 + 3.0
// lenjon-parameters 09.05.2000 (based on Tripos 5.2 and MMFF94)
// [id] [r] [k]
//
// [r] = Å
// [k] = kcal/mol
vdw 0100 1.50 0.042
vdw 0600 1.70 0.107
vdw 0601 1.70 0.107
vdw 0602 1.70 0.107
vdw 0603 1.70 0.107
vdw 0604 1.70 0.107
vdw 0605 1.70 0.107
vdw 0700 1.55 0.095
vdw 0701 1.55 0.095
vdw 0702 1.55 0.095
vdw 0703 1.55 0.095
vdw 0704 1.55 0.095
vdw 0705 1.55 0.095
vdw 0800 1.52 0.116
vdw 0801 1.52 0.116
vdw 0900 1.47 0.109
vdw 0F00 1.80 0.314
vdw 1000 1.80 0.314
vdw 1001 1.80 0.314
vdw 1002 1.80 0.314
vdw 1003 1.80 0.314
vdw 1100 1.75 0.314
vdw 2300 1.85 0.434
vdw 3500 1.98 0.623
vdw FFFF 1.50 0.042
// atomic charge parameters 09.05.2000 (based on Tripos 5.2 and MMFF94)
// [id #1] [id #2] [delta]
//
// THE NUMERICAL VALUES HERE ARE NOT PROPERLY CHECKED!!!
//
// sign of [delta] is inverted if order of atoms is switched...
// sign of [delta] is inverted if order of atoms is switched...
// sign of [delta] is inverted if order of atoms is switched...
charge 0601 0100 S +0.100
charge 0602 0100 S +0.200
charge 0603 0100 S +0.100
charge 0604 0100 S +0.050
charge 0700 0100 S +0.100
charge 0701 0100 S +0.200
charge 0702 0100 S +0.250
charge 0703 0100 S +0.250
charge 0704 0100 S +0.200
charge 0705 0100 S +0.150
charge 0800 0100 S +0.250
charge 0801 0601 D +0.100
charge 0900 0100 S +0.500
charge 0900 0600 S +0.125
charge 1002 0801 D +0.200
charge 1003 0801 D +0.200
charge 1100 0600 S +0.150
charge 2300 0600 S +0.175
charge 3500 0600 S +0.200
|