Molecule Type | amino acid |
Residue Name (RNME) | LRZM |
Formula | C15H27N3O3 |
IUPAC InChI Key | ZXXBVQNBQISFQB-XRRVDJEJSA-N |
IUPAC InChI | InChI=1S/C15H27N3O3/c1-9(11(3)19)17-15(21)12-6-5-7-13(8-12)18-14(20)10(2)16-4/h9-10,12-13,16H,5-8H2,1-4H3,(H,17,21)(H,18,20)/t9-,10-,12-,13+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CN[C@H](C(=O)N[C@@H]1CCC[C@@H](C1)C(=O)N[C@H](C(=O)C)C)C |
Number of atoms | 48 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 302683 |
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 | 10:34:13 (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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