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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) | PI3P |
| Formula | None |
| IUPAC InChI Key | None |
| IUPAC InChI | None |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | NULL |
| Number of atoms | 49 |
| Net Charge | -3 |
| Forcefield | multiple |
| Molecule ID | 18621 |
| Tautomer Group ID | None |
| Visibility | Public |
| Molecule Tags |
| Force Field Version | 54A7 (IFP54A7.dat / 54A7.ifp) |
| Upload Date | 2014-05-03 02:27:58 |
| Literature Reference | Link |
Compare All Topologies (633)RMSD Matrix (633)
| Molid | Formula | Iupac | Atoms | Charge | Curation | Δ Qm Optimized Energy (kJ.mol-1) | Compare |
|---|---|---|---|---|---|---|---|
| 1646 | None | - | 3 | 0 | Manual* | N/A | Compare with |
| 1572 | None | - | 153 | 0 | Manual* | N/A | Compare with |
| 17318 | None | - | 24 | 0 | Manual | N/A | Compare with |
| 17288 | None | - | 17 | 0 | Manual | N/A | Compare with |
| 1576 | None | - | 129 | 0 | Manual* | N/A | Compare with |
| 17320 | None | - | 24 | 0 | Manual | N/A | Compare with |
| 17290 | None | - | 28 | 0 | Manual | N/A | Compare with |
| 1578 | None | - | 144 | 0 | Manual* | N/A | Compare with |
| 1526 | None | - | 143 | 0 | Manual* | N/A | Compare with |
| 17322 | None | - | 18 | 0 | Manual | N/A | Compare with |
| 17292 | None | - | 28 | 0 | Manual | N/A | Compare with |
| 1581 | None | - | 149 | 0 | Manual* | N/A | Compare with |
| 1538 | None | - | 161 | 0 | Manual* | N/A | Compare with |
| 17324 | None | - | 18 | 0 | Manual | N/A | Compare with |
| 17294 | None | - | 9 | -1 | Manual | N/A | Compare with |
| 1583 | None | - | 125 | 0 | Manual* | N/A | Compare with |
| 1540 | None | - | 143 | 0 | Manual* | N/A | Compare with |
| 17326 | None | - | 25 | 0 | Manual | N/A | Compare with |
| 17296 | None | - | 9 | -1 | Manual | N/A | Compare with |
| 1586 | None | - | 149 | 0 | Manual* | N/A | Compare with |
| 1548 | None | - | 24 | 0 | Manual* | N/A | Compare with |
| 17328 | None | - | 25 | 0 | Manual | N/A | Compare with |
| 17298 | None | - | 18 | 0 | Manual | N/A | Compare with |
| 1588 | None | - | 125 | 0 | Manual* | N/A | Compare with |
| 1551 | None | - | 153 | 0 | Manual* | N/A | Compare with |
| 17330 | None | - | 17 | -2 | Manual | N/A | Compare with |
| 17300 | None | - | 18 | 0 | Manual | N/A | Compare with |
| 1590 | None | - | 147 | 0 | Manual* | N/A | Compare with |
| 1553 | None | - | 155 | 0 | Manual* | N/A | Compare with |
| 17332 | None | - | 17 | -2 | Manual | N/A | Compare with |
| 17302 | None | - | 25 | 0 | Manual | N/A | Compare with |
| 1593 | None | - | 3 | 0 | Manual* | N/A | Compare with |
| 1555 | None | - | 167 | 0 | Manual* | N/A | Compare with |
| 17334 | None | - | 30 | 1 | Manual | N/A | Compare with |
| 17304 | None | - | 25 | 0 | Manual | N/A | Compare with |
| 1595 | None | - | 5 | 0 | Manual* | N/A | Compare with |
| 1557 | None | - | 131 | 0 | Manual* | N/A | Compare with |
| 17336 | None | - | 30 | 1 | Manual | N/A | Compare with |
| 17306 | None | - | 23 | 0 | Manual | N/A | Compare with |
| 1598 | None | - | 6 | 0 | Manual* | N/A | Compare with |
| 1560 | None | - | 123 | 0 | Manual* | N/A | Compare with |
| 17338 | None | - | 18 | 0 | Manual | N/A | Compare with |
| 17308 | None | - | 23 | 0 | Manual | N/A | Compare with |
| 1602 | None | - | 20 | 0 | Manual* | N/A | Compare with |
| 1562 | None | - | 125 | 0 | Manual* | N/A | Compare with |
| 17340 | None | - | 18 | 0 | Manual | N/A | Compare with |
| 17310 | None | - | 25 | -1 | Manual | N/A | Compare with |
| 2280 | None | - | 186 | -1 | Manual* | N/A | Compare with |
| 17372 | None | - | 18 | -1 | Manual | N/A | Compare with |
| 17342 | None | - | 23 | -2 | Manual | N/A | Compare with |
| 4213 | None | - | 61 | 0 | Manual | N/A | Compare with |
| 2672 | None | - | 39 | 0 | Manual | N/A | Compare with |
| 17374 | None | - | 30 | -1 | Manual | N/A | Compare with |
| 17344 | None | - | 23 | -2 | Manual | N/A | Compare with |
| 4579 | None | - | 161 | -8 | Manual* | N/A | Compare with |
| 2745 | None | - | 24 | 0 | Manual* | N/A | Compare with |
| 17376 | None | - | 30 | -1 | Manual | N/A | Compare with |
| 17346 | None | - | 20 | -2 | Manual | N/A | Compare with |
| 4581 | None | - | 161 | -8 | Manual* | N/A | Compare with |
| 2749 | None | - | 14 | 0 | Manual* | N/A | Compare with |
| 17378 | None | - | 28 | -1 | Manual | N/A | Compare with |
| 17348 | None | - | 20 | -2 | Manual | N/A | Compare with |
| 2919 | None | - | 52 | -1 | Manual | N/A | Compare with |
| 1651 | None | - | 10 | 0 | Manual* | N/A | Compare with |
| 17380 | None | - | 28 | -1 | Manual | N/A | Compare with |
| 17350 | None | - | 15 | 0 | Manual | N/A | Compare with |
| 2921 | None | - | 75 | -2 | Manual | N/A | Compare with |
| 1657 | None | - | 5 | 0 | Manual* | N/A | Compare with |
| 17382 | None | - | 23 | 0 | Manual | N/A | Compare with |
| 17352 | None | - | 15 | 0 | Manual | N/A | Compare with |
| 3409 | None | - | 27 | 0 | Manual* | N/A | Compare with |
| 1668 | None | - | 27 | 0 | Manual* | N/A | Compare with |
| 17384 | None | - | 23 | 0 | Manual | N/A | Compare with |
| 17354 | None | - | 23 | 0 | Manual | N/A | Compare with |
| 3411 | None | - | 18 | 0 | Manual* | N/A | Compare with |
| 1678 | None | - | 35 | 0 | Manual* | N/A | Compare with |
| 17386 | None | - | 20 | -2 | Manual | N/A | Compare with |
| 17356 | None | - | 23 | 0 | Manual | N/A | Compare with |
| 3485 | None | - | 6 | 0 | Manual* | N/A | Compare with |
| 1680 | None | - | 30 | 0 | Manual* | N/A | Compare with |
| 17388 | None | - | 20 | -2 | Manual | N/A | Compare with |
| 17358 | None | - | 30 | 0 | Manual | N/A | Compare with |
| 3487 | None | - | 12 | 0 | Manual* | N/A | Compare with |
| 1732 | None | - | 73 | 0 | Manual* | N/A | Compare with |
| 17390 | None | - | 18 | 0 | Manual | N/A | Compare with |
| 17360 | None | - | 30 | 0 | Manual | N/A | Compare with |
| 3496 | None | - | 15 | 0 | Manual* | N/A | Compare with |
| 1736 | None | - | 80 | 0 | Manual* | N/A | Compare with |
| 17392 | None | - | 18 | 0 | Manual | N/A | Compare with |
| 17362 | None | - | 12 | 0 | Manual | N/A | Compare with |
| 3501 | None | - | 21 | 0 | Manual* | N/A | Compare with |
| 1771 | None | - | 186 | -1 | Manual* | N/A | Compare with |
| 17394 | None | - | 24 | -1 | Manual | N/A | Compare with |
| 17364 | None | - | 12 | 0 | Manual | N/A | Compare with |
| 3504 | None | - | 15 | 0 | Manual* | N/A | Compare with |
| 2018 | None | - | 90 | -1 | Manual* | N/A | Compare with |
| 17396 | None | - | 24 | -1 | Manual | N/A | Compare with |
| 17366 | None | - | 29 | 0 | Manual | N/A | Compare with |
| 3587 | None | - | 9 | 0 | Manual* | N/A | Compare with |
| 2166 | None | - | 186 | -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.
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