Click table to toggle details.
| 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) | ALG4 |
| Formula | None |
| IUPAC InChI Key | None |
| IUPAC InChI | None |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | NULL |
| Number of atoms | 161 |
| Net Charge | -8 |
| Forcefield | multiple |
| Molecule ID | 4592 |
| Tautomer Group ID | None |
| Visibility | Public |
| Molecule Tags |
| Force Field Version | 53A6 (IFP53A6.dat / 53A6.ifp) |
| Upload Date | 2012-01-05 13:30:53 |
| Literature Reference |
Compare All Topologies (633)RMSD Matrix (633)
| Molid | Formula | Iupac | Atoms | Charge | Curation | Δ Qm Optimized Energy (kJ.mol-1) | Compare |
|---|---|---|---|---|---|---|---|
| 17537 | None | - | 19 | -2 | Manual | N/A | Compare with |
| 3485 | None | - | 6 | 0 | Manual* | N/A | Compare with |
| 1680 | None | - | 30 | 0 | Manual* | N/A | Compare with |
| 17539 | None | - | 19 | -2 | Manual | N/A | Compare with |
| 3487 | None | - | 12 | 0 | Manual* | N/A | Compare with |
| 1732 | None | - | 73 | 0 | Manual* | N/A | Compare with |
| 17541 | None | - | 29 | 0 | Manual | N/A | Compare with |
| 3496 | None | - | 15 | 0 | Manual* | N/A | Compare with |
| 1736 | None | - | 80 | 0 | Manual* | N/A | Compare with |
| 17543 | 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 |
| 17545 | None | - | 26 | 1 | Manual | N/A | Compare with |
| 3504 | None | - | 15 | 0 | Manual* | N/A | Compare with |
| 2018 | None | - | 90 | -1 | Manual* | N/A | Compare with |
| 17547 | None | - | 26 | 1 | Manual | N/A | Compare with |
| 3587 | None | - | 9 | 0 | Manual* | N/A | Compare with |
| 2166 | None | - | 186 | -1 | Manual* | N/A | Compare with |
| 17549 | None | - | 15 | -1 | Manual | N/A | Compare with |
| 3924 | None | - | 176 | 0 | Manual | N/A | Compare with |
| 2182 | None | - | 41 | -4 | Manual* | N/A | Compare with |
| 17551 | None | - | 15 | -1 | Manual | N/A | Compare with |
| 17521 | None | - | 21 | -1 | Manual | N/A | Compare with |
| 4013 | None | - | 176 | 0 | Manual* | N/A | Compare with |
| 2280 | None | - | 186 | -1 | Manual* | N/A | Compare with |
| 18619 | None | - | 49 | -3 | Manual | N/A | Compare with |
| 17523 | None | - | 21 | -1 | Manual | N/A | Compare with |
| 4213 | None | - | 61 | 0 | Manual | N/A | Compare with |
| 2672 | None | - | 39 | 0 | Manual | N/A | Compare with |
| 18621 | None | - | 49 | -3 | Manual* | N/A | Compare with |
| 17525 | None | - | 18 | 0 | Manual | N/A | Compare with |
| 4579 | None | - | 161 | -8 | Manual* | N/A | Compare with |
| 2745 | None | - | 24 | 0 | Manual* | N/A | Compare with |
| 18623 | None | - | 139 | -3 | Manual | N/A | Compare with |
| 17527 | None | - | 18 | 0 | Manual | N/A | Compare with |
| 4581 | None | - | 161 | -8 | Manual* | N/A | Compare with |
| 2749 | None | - | 14 | 0 | Manual* | N/A | Compare with |
| 18675 | None | - | 140 | -3 | Manual | N/A | Compare with |
| 17529 | None | - | 18 | 0 | Manual | N/A | Compare with |
| 2919 | None | - | 52 | -1 | Manual | N/A | Compare with |
| 1651 | None | - | 10 | 0 | Manual* | N/A | Compare with |
| 17531 | None | - | 18 | 0 | Manual | N/A | Compare with |
| 2921 | None | - | 75 | -2 | Manual | N/A | Compare with |
| 1657 | None | - | 5 | 0 | Manual* | N/A | Compare with |
| 17533 | None | - | 24 | 0 | Manual | N/A | Compare with |
| 3409 | None | - | 27 | 0 | Manual* | N/A | Compare with |
| 1668 | None | - | 27 | 0 | Manual* | N/A | Compare with |
| 17535 | None | - | 24 | 0 | Manual | N/A | Compare with |
| 3411 | None | - | 18 | 0 | Manual* | N/A | Compare with |
| 1678 | None | - | 35 | 0 | Manual* | N/A | Compare with |
| 17146 | None | - | 33 | 1 | Manual | N/A | Compare with |
| 5100 | None | - | 58 | -6 | Manual* | N/A | Compare with |
| 17148 | None | - | 33 | 1 | Manual | N/A | Compare with |
| 5182 | None | - | 110 | -8 | Manual* | N/A | Compare with |
| 17150 | None | - | 16 | -1 | Manual | N/A | Compare with |
| 5639 | None | - | 127 | 0 | Manual | N/A | Compare with |
| 17152 | None | - | 16 | -1 | Manual | N/A | Compare with |
| 5796 | None | - | 19 | 0 | Manual* | N/A | Compare with |
| 17154 | None | - | 17 | 0 | Manual | N/A | Compare with |
| 5798 | None | - | 19 | 0 | Manual* | N/A | Compare with |
| 17156 | None | - | 17 | 0 | Manual | N/A | Compare with |
| 5814 | None | - | 381 | 1 | Manual* | N/A | Compare with |
| 17158 | None | - | 20 | 0 | Manual | N/A | Compare with |
| 6252 | None | - | 89 | 0 | Manual* | N/A | Compare with |
| 17160 | None | - | 20 | 0 | Manual | N/A | Compare with |
| 6458 | None | - | 13 | 0 | Manual | N/A | Compare with |
| 17162 | None | - | 23 | 0 | Manual | N/A | Compare with |
| 6460 | None | - | 12 | 0 | Manual | N/A | Compare with |
| 17164 | None | - | 23 | 0 | Manual | N/A | Compare with |
| 6870 | None | - | 24 | 0 | Manual* | N/A | Compare with |
| 7281 | None | - | 62 | 1 | Manual* | N/A | Compare with |
| 7283 | None | - | 87 | 1 | Manual* | N/A | Compare with |
| 4593 | None | - | 161 | -8 | Manual* | N/A | Compare with |
| 8099 | None | - | 3218 | 0 | Manual* | N/A | Compare with |
| 4603 | None | - | 113 | 0 | Manual* | N/A | Compare with |
| 9377 | None | - | 12 | -2 | Manual* | N/A | Compare with |
| 4908 | None | - | 40 | -4 | Manual* | N/A | Compare with |
| 9643 | None | - | 103 | 1 | Manual | N/A | Compare with |
| 5031 | None | - | 78 | 0 | Manual* | N/A | Compare with |
| 17206 | None | - | 18 | 0 | Manual | N/A | Compare with |
| 17176 | None | - | 25 | 0 | Manual | N/A | Compare with |
| 17208 | None | - | 18 | 0 | Manual | N/A | Compare with |
| 17178 | None | - | 20 | -1 | Manual | N/A | Compare with |
| 17210 | None | - | 27 | -2 | Manual | N/A | Compare with |
| 17180 | None | - | 20 | -1 | Manual | N/A | Compare with |
| 17212 | None | - | 27 | -2 | Manual | N/A | Compare with |
| 17182 | None | - | 23 | 0 | Manual | N/A | Compare with |
| 17214 | None | - | 29 | 0 | Manual | N/A | Compare with |
| 17184 | None | - | 23 | 0 | Manual | N/A | Compare with |
| 17216 | None | - | 29 | 0 | Manual | N/A | Compare with |
| 17186 | None | - | 15 | 0 | Manual | N/A | Compare with |
| 17218 | None | - | 31 | 1 | Manual | N/A | Compare with |
| 17188 | None | - | 15 | 0 | Manual | N/A | Compare with |
| 17220 | None | - | 31 | 1 | Manual | N/A | Compare with |
| 17190 | None | - | 44 | 0 | Manual | N/A | Compare with |
| 17222 | None | - | 22 | 0 | Manual | N/A | Compare with |
| 17192 | None | - | 44 | 0 | Manual | N/A | Compare with |
| 17224 | None | - | 22 | 0 | Manual | N/A | Compare with |
| 17194 | None | - | 28 | 0 | Manual | N/A | Compare with |
| 17196 | None | - | 28 | 0 | Manual | N/A | Compare with |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
For queries regarding the ATB, please contact: 
