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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) | 1000 | 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 | 13:38:20 (hh:mm:ss) |
| Error recorded | B3LYP/6-31G* level geometry optimisation step failed. This is most likely due to a problem with the molecule's geometry or net charge. Details: *** FAILURE TO LOCATE STATIONARY POINT, TOO MANY STEPS TAKEN |
| Molecule Type | heteromolecule |
| Residue Name (RNME) | P39X |
| Formula | C7H9N2 |
| IUPAC InChI Key | YMFPDXJBQSYZIB-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C7H9N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,8-9H2 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | NC(=[NH2])c1ccccc1 |
| Number of atoms | 18 |
| Net Charge | 1 |
| Forcefield | multiple |
| Molecule ID | 34583 |
| PDB hetId | BAM |
| 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.
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