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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 | 0:09:51 (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: *** FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVERGED (seems to only fail on step 1) |
Molecule Type | heteromolecule |
Residue Name (RNME) | FDMX |
Formula | C51S |
IUPAC InChI Key | YCYLEUAWMBPKRU-VEQPPNEOSA-N |
IUPAC InChI | InChI=1S/C51H56S/c1-9-13-16-31-18-20-36-35(12-4)44-42-26-37-30(8)22-33(19-17-29(7)14-10-2)38-24-32(15-11-3)39-27-43-49(48(42)46(39)45(37)38)50-47(44)41(40(36)23-31)25-34(21-28(5)6)51(50)52-43/h14,22,24-27,31H,5,9-13,15-21,23H2,1-4,6-8H3/b29-14+/t31-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCC[C@H]1CCc2c(C1)c1cc(CC(=C)C)c3c4c1c(c2CC)c1cc2c(C)cc(c5c2c2c1c4c(s3)cc2c(c5)CCC)CC/C(=C/CC)/C |
Number of atoms | 52 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 310316 |
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.