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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 | Template |
Total Processing Time | NA (hh:mm:ss) |
Molecule Type | heteromolecule |
Residue Name (RNME) | PXUE |
Formula | C198H330O167 |
IUPAC InChI Key | RGVQUPXBCBDQJA-BNEKFCLISA-N |
IUPAC InChI | None |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](O[C@@H]4O[C@H](O[C@H]5[C@H](C)O[C@@H]([C@H]([C@@H]5O)O[C@@H]5O[C@H](C(O)O)[C@H]([C@@H]([C@H]5O)O)O[C@H]5O[C@@H](C)[C@@H]([C@H]([C@@H]5O[C@H]5O[C@@H](C(O)O)[C@@H]([C@H]([C@@H]5O)O[C@H](O)C)O[C@@H]5O[C@H](C)[C@H]([C@@H]([C@H]5O[C@H]5O[C@@H](C(O)O)[C@@H]([C@H]([C@@H]5O)O)O[C@H]5O[C@@H](C)[C@@H]([C@H]([C@@H]5O[C@@H]5O[C@H](C(O)O)[C@H]([C@@H]([C@H]5O[C@H](O)C)O)O)O)O[C@H]5O[C@@H](CO[C@H]6O[C@@H](CO)[C@@H]([C@H]([C@@H]6O)O)O)[C@@H]([C@H]([C@@H]5O)O)O[C@H]5O[C@@H](CO)[C@@H]([C@H]([C@@H]5O)O)O[C@H]5O[C@@H](CO)[C@@H]([C@H]([C@@H]5O)O)O)O)O[C@H]5O[C@@H](CO[C@H]6O[C@@H](CO)[C@@H]([C@H]([C@@H]6O)O)O)[C@@H]([C@H]([C@@H]5O)O[C@H]5O[C@@H](CO)[C@@H]([C@H]([C@@H]5O)O[C@H]5O[C@@H](CO)[C@@H]([C@H]([C@@H]5O)O[C@H]5OC[C@@H]([C@H]([C@@H]5O)O)O)O)O)O)O)O[C@H]5O[C@H](C[C@H]([C@@H]5O)O[C@H]5OC[C@@H]([C@H]([C@@H]5O)O)O)O[C@H]5O[C@@H](O[C@H]6O[C@@H](O[C@H]7OC[C@@H]([C@H]([C@@H]7O)O)O)[C@@H]([C@H]([C@@H]6O)O[C@H]6OC[C@@H]([C@H]([C@@H]6O)O[C@H]6OC[C@@H]([C@H]([C@@H]6O)O)O)O)O)[C@@H]([C@H]([C@@H]5O)O)O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O[C@H](O)C)O[C@H]5[C@H](O)O[C@@H]([C@H]([C@@H]5O)O)C)C(O)O)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)O[C@H]([C@@H]2O)O[C@H]2OC[C@@H]([C@H]([C@@H]2O)O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)O)[C@H]([C@@H]([C@H]1O)O)O |
Number of atoms | 695 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 591687 |
Visibility | Public |
Molecule Tags |
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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.