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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 | heteromolecule |
| Residue Name (RNME) | BAN |
| Formula | None |
| IUPAC InChI Key | None |
| IUPAC InChI | None |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | NULL |
| Number of atoms | 16 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 619 |
| Visibility | Public |
| Molecule Tags |
| Force Field Version | 53A5 (IFP53A5.dat) |
| Upload Date | 2009-09-28 17:00:02 |
| Literature Reference | Link |
| Author | Name | Description | Link |
|---|---|---|---|
| Oostenbrink, Villa, Mark and V ... | 512 butylamine | Rectangular box; 512 molecules | Link |
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
