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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) | 2M2P |
Formula | None |
IUPAC InChI Key | None |
IUPAC InChI | None |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NULL |
Number of atoms | 15 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 3504 |
Visibility | Public |
Molecule Tags |
Force Field Version | 53A6 (IFP53A6.dat / 53A6.ifp) |
Upload Date | 2011-08-01 17:30:40 |
Literature Reference | Link |
Author | Name | Description | Link |
---|---|---|---|
Horta, Fuchs, Van Gunsteren an ... | 512 2-methyl-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 |
---|---|---|---|---|---|---|---|
17348 | None | - | 20 | -2 | Manual | N/A | Compare with |
17380 | None | - | 28 | -1 | Manual | N/A | Compare with |
17350 | None | - | 15 | 0 | Manual | N/A | Compare with |
17382 | None | - | 23 | 0 | Manual | N/A | Compare with |
17352 | None | - | 15 | 0 | Manual | N/A | Compare with |
17384 | None | - | 23 | 0 | Manual | N/A | Compare with |
17354 | None | - | 23 | 0 | Manual | N/A | Compare with |
17386 | None | - | 20 | -2 | Manual | N/A | Compare with |
17356 | None | - | 23 | 0 | Manual | N/A | Compare with |
17388 | None | - | 20 | -2 | Manual | N/A | Compare with |
17358 | None | - | 30 | 0 | Manual | N/A | Compare with |
17390 | None | - | 18 | 0 | Manual | N/A | Compare with |
17360 | None | - | 30 | 0 | Manual | N/A | Compare with |
17392 | None | - | 18 | 0 | Manual | N/A | Compare with |
17362 | None | - | 12 | 0 | Manual | N/A | Compare with |
17454 | None | - | 28 | 0 | Manual | N/A | Compare with |
17424 | None | - | 21 | 0 | Manual | N/A | Compare with |
577 | None | - | 37 | 0 | Manual* | N/A | Compare with |
176 | None | - | 20 | 0 | Manual* | N/A | Compare with |
17456 | None | - | 28 | 0 | Manual | N/A | Compare with |
17426 | None | - | 34 | 1 | Manual | N/A | Compare with |
580 | None | - | 12 | 0 | Manual* | N/A | Compare with |
178 | None | - | 21 | 1 | Manual* | N/A | Compare with |
17458 | None | - | 28 | 0 | Manual | N/A | Compare with |
17428 | None | - | 34 | 1 | Manual | N/A | Compare with |
582 | None | - | 12 | 0 | Manual* | N/A | Compare with |
204 | None | - | 22 | 0 | Manual* | N/A | Compare with |
17460 | None | - | 28 | 0 | Manual | N/A | Compare with |
17430 | None | - | 15 | 0 | Manual | N/A | Compare with |
584 | None | - | 15 | 0 | Manual* | N/A | Compare with |
206 | None | - | 25 | 1 | Manual* | N/A | Compare with |
17432 | None | - | 15 | 0 | Manual | N/A | Compare with |
17402 | None | - | 16 | -1 | Manual | N/A | Compare with |
1502 | None | - | 106 | 0 | Manual* | N/A | Compare with |
208 | None | - | 23 | 0 | Manual* | N/A | Compare with |
17434 | None | - | 21 | -1 | Manual | N/A | Compare with |
17404 | None | - | 16 | -1 | Manual | N/A | Compare with |
1505 | None | - | 130 | 0 | Manual* | N/A | Compare with |
211 | None | - | 14 | 0 | Manual* | N/A | Compare with |
17436 | None | - | 21 | -1 | Manual | N/A | Compare with |
17406 | None | - | 28 | -1 | Manual | N/A | Compare with |
1507 | None | - | 138 | 0 | Manual* | N/A | Compare with |
213 | None | - | 27 | 0 | Manual* | N/A | Compare with |
17438 | None | - | 25 | 0 | Manual | N/A | Compare with |
17408 | None | - | 28 | -1 | Manual | N/A | Compare with |
1511 | None | - | 131 | 0 | Manual* | N/A | Compare with |
215 | None | - | 19 | 0 | Manual* | N/A | Compare with |
17440 | None | - | 25 | 0 | Manual | N/A | Compare with |
17410 | None | - | 18 | 0 | Manual | N/A | Compare with |
562 | None | - | 9 | 0 | Manual* | N/A | Compare with |
17442 | None | - | 28 | 1 | Manual | N/A | Compare with |
17412 | None | - | 18 | 0 | Manual | N/A | Compare with |
565 | None | - | 9 | 0 | Manual* | N/A | Compare with |
164 | None | - | 27 | 1 | Manual* | N/A | Compare with |
17444 | None | - | 28 | 1 | Manual | N/A | Compare with |
17414 | None | - | 24 | 1 | Manual | N/A | Compare with |
567 | None | - | 10 | 0 | Manual* | N/A | Compare with |
166 | None | - | 17 | 0 | Manual* | N/A | Compare with |
17446 | None | - | 28 | 0 | Manual | N/A | Compare with |
17416 | None | - | 24 | 1 | Manual | N/A | Compare with |
569 | None | - | 8 | 0 | Manual* | N/A | Compare with |
168 | None | - | 15 | 0 | Manual* | N/A | Compare with |
17448 | None | - | 28 | 0 | Manual | N/A | Compare with |
17418 | None | - | 21 | 0 | Manual | N/A | Compare with |
571 | None | - | 14 | 0 | Manual* | N/A | Compare with |
170 | None | - | 14 | 0 | Manual* | N/A | Compare with |
17450 | None | - | 23 | 0 | Manual | N/A | Compare with |
17420 | None | - | 21 | 0 | Manual | N/A | Compare with |
573 | None | - | 20 | 0 | Manual* | N/A | Compare with |
172 | None | - | 14 | 0 | Manual* | N/A | Compare with |
17452 | None | - | 23 | 0 | Manual | N/A | Compare with |
17422 | None | - | 21 | 0 | Manual | N/A | Compare with |
575 | None | - | 20 | 0 | Manual* | N/A | Compare with |
174 | None | - | 19 | -1 | Manual* | N/A | Compare with |
17514 | None | - | 26 | 0 | Manual | N/A | Compare with |
17484 | None | - | 15 | 0 | Manual | N/A | Compare with |
1594 | None | - | 10 | 0 | Manual* | N/A | Compare with |
1556 | None | - | 143 | 0 | Manual* | N/A | Compare with |
17516 | None | - | 26 | 0 | Manual | N/A | Compare with |
17486 | None | - | 21 | 0 | Manual | N/A | Compare with |
1596 | None | - | 3 | 0 | Manual* | N/A | Compare with |
1558 | None | - | 137 | 0 | Manual* | N/A | Compare with |
17518 | None | - | 28 | 0 | Manual | N/A | Compare with |
17488 | None | - | 21 | 0 | Manual | N/A | Compare with |
1601 | None | - | 17 | 0 | Manual* | N/A | Compare with |
1561 | None | - | 119 | 0 | Manual* | N/A | Compare with |
17490 | None | - | 22 | 0 | Manual | N/A | Compare with |
1603 | None | - | 17 | 0 | Manual* | N/A | Compare with |
1563 | None | - | 137 | 0 | Manual* | N/A | Compare with |
17492 | None | - | 22 | 0 | Manual | N/A | Compare with |
17462 | None | - | 22 | 0 | Manual | N/A | Compare with |
1605 | None | - | 23 | 0 | Manual* | N/A | Compare with |
1565 | None | - | 113 | 0 | Manual* | N/A | Compare with |
17494 | None | - | 19 | 0 | Manual | N/A | Compare with |
17464 | None | - | 22 | 0 | Manual | N/A | Compare with |
1608 | None | - | 20 | 0 | Manual* | N/A | Compare with |
1567 | None | - | 119 | 0 | Manual* | N/A | Compare with |
17496 | None | - | 19 | 0 | Manual | N/A | Compare with |
17466 | None | - | 31 | 0 | Manual | N/A | Compare with |
1642 | None | - | 18 | 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.