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Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
---|---|---|---|---|---|
Calculation | None | Energy Minization | Energy Minization | Hessian | |
Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
Content of MD Topology | |||||
Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
Geometry | User Provided | Optimized | Optimized | Optimized | |
Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
Angles | |||||
Dihedrals |
Current Processing State | Completed |
Total Processing Time | NA (hh:mm:ss) |
Molecule Type | heteromolecule |
Residue Name (RNME) | 2PL |
Formula | None |
IUPAC InChI Key | None |
IUPAC InChI | None |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NULL |
Number of atoms | 12 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 3488 |
Visibility | Public |
Molecule Tags |
Force Field Version | 53A6 (IFP53A6.dat / 53A6.ifp) |
Upload Date | 2011-08-01 11:10:20 |
Literature Reference | Link |
Author | Name | Description | Link |
---|---|---|---|
Horta, Fuchs, Van Gunsteren an ... | 512 (2-propanol) | Rectangular box; 512 molecules | Link |
Compare All Topologies (633)RMSD Matrix (633)
Molid | Formula | Iupac | Atoms | Charge | Curation | Δ Qm Optimized Energy (kJ.mol-1) | Compare |
---|---|---|---|---|---|---|---|
17315 | None | - | 32 | 0 | Manual | N/A | Compare with |
17285 | None | - | 17 | 0 | Manual | N/A | Compare with |
17317 | None | - | 24 | 0 | Manual | N/A | Compare with |
17287 | None | - | 17 | 0 | Manual | N/A | Compare with |
17319 | None | - | 24 | 0 | Manual | N/A | Compare with |
17289 | None | - | 28 | 0 | Manual | N/A | Compare with |
17321 | None | - | 18 | 0 | Manual | N/A | Compare with |
17291 | None | - | 28 | 0 | Manual | N/A | Compare with |
17323 | None | - | 18 | 0 | Manual | N/A | Compare with |
17293 | None | - | 9 | -1 | Manual | N/A | Compare with |
17325 | None | - | 25 | 0 | Manual | N/A | Compare with |
17295 | None | - | 9 | -1 | Manual | N/A | Compare with |
17327 | None | - | 25 | 0 | Manual | N/A | Compare with |
17297 | None | - | 18 | 0 | Manual | N/A | Compare with |
17329 | None | - | 17 | -2 | Manual | N/A | Compare with |
17299 | None | - | 18 | 0 | Manual | N/A | Compare with |
17331 | None | - | 17 | -2 | Manual | N/A | Compare with |
17301 | None | - | 25 | 0 | Manual | N/A | Compare with |
17333 | None | - | 30 | 1 | Manual | N/A | Compare with |
17303 | None | - | 25 | 0 | Manual | N/A | Compare with |
17335 | None | - | 30 | 1 | Manual | N/A | Compare with |
17305 | None | - | 23 | 0 | Manual | N/A | Compare with |
17337 | None | - | 18 | 0 | Manual | N/A | Compare with |
17307 | None | - | 23 | 0 | Manual | N/A | Compare with |
17339 | None | - | 18 | 0 | Manual | N/A | Compare with |
17309 | None | - | 25 | -1 | Manual | N/A | Compare with |
17341 | None | - | 23 | -2 | Manual | N/A | Compare with |
17311 | None | - | 25 | -1 | Manual | N/A | Compare with |
17313 | None | - | 32 | 0 | Manual | N/A | Compare with |
17375 | None | - | 30 | -1 | Manual | N/A | Compare with |
17345 | None | - | 20 | -2 | Manual | N/A | Compare with |
17377 | None | - | 28 | -1 | Manual | N/A | Compare with |
17347 | None | - | 20 | -2 | Manual | N/A | Compare with |
17379 | None | - | 28 | -1 | Manual | N/A | Compare with |
17349 | None | - | 15 | 0 | Manual | N/A | Compare with |
17381 | None | - | 23 | 0 | Manual | N/A | Compare with |
17351 | None | - | 15 | 0 | Manual | N/A | Compare with |
17383 | None | - | 23 | 0 | Manual | N/A | Compare with |
17353 | None | - | 23 | 0 | Manual | N/A | Compare with |
17385 | None | - | 20 | -2 | Manual | N/A | Compare with |
17355 | None | - | 23 | 0 | Manual | N/A | Compare with |
17387 | None | - | 20 | -2 | Manual | N/A | Compare with |
17357 | None | - | 30 | 0 | Manual | N/A | Compare with |
17389 | None | - | 18 | 0 | Manual | N/A | Compare with |
17359 | None | - | 30 | 0 | Manual | N/A | Compare with |
17391 | None | - | 18 | 0 | Manual | N/A | Compare with |
17361 | None | - | 12 | 0 | Manual | N/A | Compare with |
17393 | None | - | 24 | -1 | Manual | N/A | Compare with |
17363 | None | - | 12 | 0 | Manual | N/A | Compare with |
17395 | None | - | 24 | -1 | Manual | N/A | Compare with |
17365 | None | - | 29 | 0 | Manual | N/A | Compare with |
17397 | None | - | 21 | 0 | Manual | N/A | Compare with |
17367 | None | - | 29 | 0 | Manual | N/A | Compare with |
17399 | None | - | 21 | 0 | Manual | N/A | Compare with |
17369 | None | - | 18 | -1 | Manual | N/A | Compare with |
17401 | None | - | 16 | -1 | Manual | N/A | Compare with |
17371 | None | - | 18 | -1 | Manual | N/A | Compare with |
17373 | None | - | 30 | -1 | Manual | N/A | Compare with |
17343 | None | - | 23 | -2 | Manual | N/A | Compare with |
17435 | None | - | 21 | -1 | Manual | N/A | Compare with |
17405 | None | - | 28 | -1 | Manual | N/A | Compare with |
1506 | None | - | 134 | 0 | Manual* | N/A | Compare with |
212 | None | - | 17 | 0 | Manual* | N/A | Compare with |
17437 | None | - | 25 | 0 | Manual | N/A | Compare with |
17407 | None | - | 28 | -1 | Manual | N/A | Compare with |
1510 | None | - | 161 | 0 | Manual* | N/A | Compare with |
214 | None | - | 24 | 0 | Manual* | N/A | Compare with |
17439 | None | - | 25 | 0 | Manual | N/A | Compare with |
17409 | None | - | 18 | 0 | Manual | N/A | Compare with |
1524 | None | - | 137 | 0 | Manual* | N/A | Compare with |
216 | None | - | 13 | 0 | Manual* | N/A | Compare with |
17441 | None | - | 28 | 1 | Manual | N/A | Compare with |
17411 | None | - | 18 | 0 | Manual | N/A | Compare with |
564 | None | - | 6 | 0 | Manual* | N/A | Compare with |
163 | None | - | 13 | 0 | Manual* | N/A | Compare with |
17443 | None | - | 28 | 1 | Manual | N/A | Compare with |
17413 | None | - | 24 | 1 | Manual | N/A | Compare with |
566 | None | - | 12 | 0 | Manual* | N/A | Compare with |
165 | None | - | 26 | 0 | Manual* | N/A | Compare with |
17445 | None | - | 28 | 0 | Manual | N/A | Compare with |
17415 | None | - | 24 | 1 | Manual | N/A | Compare with |
568 | None | - | 16 | 0 | Manual* | N/A | Compare with |
167 | None | - | 14 | -1 | Manual* | N/A | Compare with |
17447 | None | - | 28 | 0 | Manual | N/A | Compare with |
17417 | None | - | 21 | 0 | Manual | N/A | Compare with |
570 | None | - | 11 | 0 | Manual* | N/A | Compare with |
169 | None | - | 13 | 0 | Manual* | N/A | Compare with |
17449 | None | - | 23 | 0 | Manual | N/A | Compare with |
17419 | None | - | 21 | 0 | Manual | N/A | Compare with |
572 | None | - | 17 | 0 | Manual* | N/A | Compare with |
171 | None | - | 14 | 0 | Manual* | N/A | Compare with |
17451 | None | - | 23 | 0 | Manual | N/A | Compare with |
17421 | None | - | 21 | 0 | Manual | N/A | Compare with |
574 | None | - | 17 | 0 | Manual* | N/A | Compare with |
173 | None | - | 20 | 0 | Manual* | N/A | Compare with |
17453 | None | - | 28 | 0 | Manual | N/A | Compare with |
17423 | None | - | 21 | 0 | Manual | N/A | Compare with |
576 | None | - | 26 | 0 | Manual* | N/A | Compare with |
175 | None | - | 19 | 0 | Manual* | N/A | Compare with |
17455 | None | - | 28 | 0 | Manual | N/A | Compare with |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.