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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 | amino acid building block |
Residue Name (RNME) | LYSH |
Formula | None |
IUPAC InChI Key | None |
IUPAC InChI | None |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NULL |
Number of atoms | 25 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 206 |
Visibility | Public |
Molecule Tags |
Force Field Version | 53A6 (IFP53A6.dat / 53A6.ifp) |
Upload Date | 2009-08-13 10:42:09 |
Literature Reference | Link |
Compare All Topologies (633)RMSD Matrix (633)
Molid | Formula | Iupac | Atoms | Charge | Curation | Δ Qm Optimized Energy (kJ.mol-1) | Compare |
---|---|---|---|---|---|---|---|
17452 | None | - | 23 | 0 | Manual | N/A | Compare with |
17422 | None | - | 21 | 0 | Manual | N/A | Compare with |
17454 | None | - | 28 | 0 | Manual | N/A | Compare with |
17424 | None | - | 21 | 0 | Manual | N/A | Compare with |
17456 | None | - | 28 | 0 | Manual | N/A | Compare with |
17426 | None | - | 34 | 1 | Manual | N/A | Compare with |
17458 | None | - | 28 | 0 | Manual | N/A | Compare with |
17428 | None | - | 34 | 1 | Manual | N/A | Compare with |
17460 | None | - | 28 | 0 | Manual | N/A | Compare with |
17430 | None | - | 15 | 0 | Manual | N/A | Compare with |
17432 | None | - | 15 | 0 | Manual | N/A | Compare with |
17402 | None | - | 16 | -1 | Manual | N/A | Compare with |
17434 | None | - | 21 | -1 | Manual | N/A | Compare with |
17404 | None | - | 16 | -1 | Manual | N/A | Compare with |
17436 | None | - | 21 | -1 | Manual | N/A | Compare with |
17406 | None | - | 28 | -1 | Manual | N/A | Compare with |
17438 | None | - | 25 | 0 | Manual | N/A | Compare with |
17408 | None | - | 28 | -1 | Manual | N/A | Compare with |
17440 | None | - | 25 | 0 | Manual | N/A | Compare with |
17410 | None | - | 18 | 0 | Manual | N/A | Compare with |
17442 | None | - | 28 | 1 | Manual | N/A | Compare with |
17412 | None | - | 18 | 0 | Manual | N/A | Compare with |
17444 | None | - | 28 | 1 | Manual | N/A | Compare with |
17414 | None | - | 24 | 1 | Manual | N/A | Compare with |
17446 | None | - | 28 | 0 | Manual | N/A | Compare with |
17416 | None | - | 24 | 1 | Manual | N/A | Compare with |
17448 | None | - | 28 | 0 | Manual | N/A | Compare with |
17418 | None | - | 21 | 0 | Manual | N/A | Compare with |
17450 | None | - | 23 | 0 | Manual | N/A | Compare with |
17420 | None | - | 21 | 0 | Manual | N/A | Compare with |
1590 | None | - | 147 | 0 | Manual* | N/A | Compare with |
1553 | None | - | 155 | 0 | Manual* | N/A | Compare with |
17512 | None | - | 27 | 0 | Manual | N/A | Compare with |
17482 | None | - | 15 | 0 | Manual | N/A | Compare with |
1593 | None | - | 3 | 0 | Manual* | N/A | Compare with |
1555 | None | - | 167 | 0 | Manual* | N/A | Compare with |
17514 | None | - | 26 | 0 | Manual | N/A | Compare with |
17484 | None | - | 15 | 0 | Manual | N/A | Compare with |
1595 | None | - | 5 | 0 | Manual* | N/A | Compare with |
1557 | None | - | 131 | 0 | Manual* | N/A | Compare with |
17516 | None | - | 26 | 0 | Manual | N/A | Compare with |
17486 | None | - | 21 | 0 | Manual | N/A | Compare with |
1598 | None | - | 6 | 0 | Manual* | N/A | Compare with |
1560 | None | - | 123 | 0 | Manual* | N/A | Compare with |
17518 | None | - | 28 | 0 | Manual | N/A | Compare with |
17488 | None | - | 21 | 0 | Manual | N/A | Compare with |
1602 | None | - | 20 | 0 | Manual* | N/A | Compare with |
1562 | None | - | 125 | 0 | Manual* | N/A | Compare with |
17490 | None | - | 22 | 0 | Manual | N/A | Compare with |
1604 | None | - | 16 | 0 | Manual* | N/A | Compare with |
1564 | None | - | 143 | 0 | Manual* | N/A | Compare with |
17492 | None | - | 22 | 0 | Manual | N/A | Compare with |
17462 | None | - | 22 | 0 | Manual | N/A | Compare with |
1606 | None | - | 20 | 0 | Manual* | N/A | Compare with |
1566 | None | - | 129 | 0 | Manual* | N/A | Compare with |
17494 | None | - | 19 | 0 | Manual | N/A | Compare with |
17464 | None | - | 22 | 0 | Manual | N/A | Compare with |
1611 | None | - | 18 | 0 | Manual* | N/A | Compare with |
1570 | None | - | 125 | 0 | Manual* | N/A | Compare with |
17496 | None | - | 19 | 0 | Manual | N/A | Compare with |
17466 | None | - | 31 | 0 | Manual | N/A | Compare with |
1646 | None | - | 3 | 0 | Manual* | N/A | Compare with |
1572 | None | - | 153 | 0 | Manual* | N/A | Compare with |
17498 | None | - | 25 | 0 | Manual | N/A | Compare with |
17468 | None | - | 31 | 0 | Manual | N/A | Compare with |
1651 | None | - | 10 | 0 | Manual* | N/A | Compare with |
1576 | None | - | 129 | 0 | Manual* | N/A | Compare with |
17500 | None | - | 25 | 0 | Manual | N/A | Compare with |
17470 | None | - | 24 | 0 | Manual | N/A | Compare with |
1578 | None | - | 144 | 0 | Manual* | N/A | Compare with |
1526 | None | - | 143 | 0 | Manual* | N/A | Compare with |
17502 | None | - | 32 | 0 | Manual | N/A | Compare with |
17472 | None | - | 24 | 0 | Manual | N/A | Compare with |
1581 | None | - | 149 | 0 | Manual* | N/A | Compare with |
1538 | None | - | 161 | 0 | Manual* | N/A | Compare with |
17504 | None | - | 32 | 0 | Manual | N/A | Compare with |
17474 | None | - | 23 | 0 | Manual | N/A | Compare with |
1583 | None | - | 125 | 0 | Manual* | N/A | Compare with |
1540 | None | - | 143 | 0 | Manual* | N/A | Compare with |
17506 | None | - | 29 | 0 | Manual | N/A | Compare with |
17476 | None | - | 23 | 0 | Manual | N/A | Compare with |
1586 | None | - | 149 | 0 | Manual* | N/A | Compare with |
1548 | None | - | 24 | 0 | Manual* | N/A | Compare with |
17508 | None | - | 29 | 0 | Manual | N/A | Compare with |
17478 | None | - | 27 | -1 | Manual | N/A | Compare with |
1588 | None | - | 125 | 0 | Manual* | N/A | Compare with |
1551 | None | - | 153 | 0 | Manual* | N/A | Compare with |
17510 | None | - | 27 | 0 | Manual | N/A | Compare with |
17480 | None | - | 27 | -1 | Manual | N/A | Compare with |
1736 | None | - | 80 | 0 | Manual* | N/A | Compare with |
566 | None | - | 12 | 0 | Manual* | N/A | Compare with |
164 | None | - | 27 | 1 | Manual* | N/A | Compare with |
17542 | None | - | 29 | 0 | Manual | N/A | Compare with |
3501 | None | - | 21 | 0 | Manual* | N/A | Compare with |
1771 | None | - | 186 | -1 | Manual* | N/A | Compare with |
568 | None | - | 16 | 0 | Manual* | N/A | Compare with |
166 | None | - | 17 | 0 | Manual* | N/A | Compare with |
17544 | None | - | 29 | 0 | Manual | N/A | Compare with |
3504 | None | - | 15 | 0 | Manual* | N/A | Compare with |
2018 | None | - | 90 | -1 | 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.