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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 | Template |
Total Processing Time | 0:02:02 (hh:mm:ss) |
Error recorded | Semi-empirical geometry optimisation failed. The most likely cause is that either: (1) the geometry was inappropriate; (2) the number of hydrogen atoms or the net charge was inappropriate. Details: *** CHECK YOUR INPUT CHARGE AND MULTIPLICITY (seems to only fail on step 1) |
Molecule Type | amino acid |
Residue Name (RNME) | I8KS |
Formula | C29H30N4O5 |
IUPAC InChI Key | IPVPGAADZXRZSH-RNXOBYDBSA-N |
IUPAC InChI | InChI=1S/C29H30N4O5/c30-23(14-18-6-2-1-3-7-18)27(35)32-25(15-19-10-12-21(34)13-11-19)28(36)33-26(29(37)38)16-20-17-31-24-9-5-4-8-22(20)24/h1-13,17,23,25-26,31,34H,14-16,30H2,(H,32,35)(H,33,36)(H,37,38)/t23-,25-,26-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Oc1ccc(cc1)C[C@@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1ccccc1)N |
Number of atoms | 68 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 73485 |
Visibility | Public |
Molecule Tags |
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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.