Molecule Type | heteromolecule |
Residue Name (RNME) | FWMO |
Formula | C34H34 |
IUPAC InChI Key | VYEZPXBLNOOFGH-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C34H34/c1-5-9-10-22-12-14-26-24(8-4)28-16-15-27-23(7-3)25-13-11-21(6-2)19-31(25)29-17-18-30(32(26)20-22)34(28)33(27)29/h11-20H,5-10H2,1-4H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCc1ccc2c(c1)c1ccc3c4c1c(c2CC)ccc4c(c1c3cc(CC)cc1)CC |
Number of atoms | 68 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 298953 |
Visibility | Public |
Molecule Tags |
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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 | 0:04:24 (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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