Molecule Type | heteromolecule |
Residue Name (RNME) | _I17 |
Formula | O2 |
IUPAC InChI Key | MYMOFIZGZYHOMD-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/O2/c1-2 |
IUPAC Name | Molecular oxygen |
Common Name | MolecularOxygen |
Canonical SMILES (Daylight) | O=O |
Number of atoms | 2 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 43 |
ChemSpider ID | 952 |
ChEMBL ID | 1234886 |
PDB hetId | OXY |
Visibility | Public |
Molecule Tags | Marenich et al. |
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OFraMP_ID: 19
OFraMP_hash: 70167
Total charge: 0
O1: -1.000
O2: 1.000
Fig 1. Equivalent atoms within the molecule as predicted by the ATB algorithm. Atom name and unique equivalence class integer code (in brackets) is given for each atom. Node color also maps to the equivalence class.
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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 | 0:16:45 (hh:mm:ss) |
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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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