Molecule Type | heteromolecule |
Residue Name (RNME) | AFWS |
Formula | C64H130 |
IUPAC InChI Key | PPCPZPXCRBKNRK-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C64H130/c1-49(2)34-51(6,7)36-53(10,11)38-55(14,15)40-57(18,19)42-59(22,23)44-61(26,27)46-63(30,31)48-64(32,33)47-62(28,29)45-60(24,25)43-58(20,21)41-56(16,17)39-54(12,13)37-52(8,9)35-50(3,4)5/h49H,34-48H2,1-33H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)C |
Number of atoms | 194 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1156682 |
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 | 0:48:05 (hh:mm:ss) |
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