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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 | NA (hh:mm:ss) |
Molecule Type | heteromolecule |
Residue Name (RNME) | PXS7 |
Formula | O384Si192 |
IUPAC InChI Key | IJIWTIUJIDOODK-FXZMABCBSA-N |
IUPAC InChI | None |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[Si@@]12O[Si@H](O)O[Si@H](O)O[Si@]34O[Si@]5(O1)O[Si@@]16O[Si@@H](O[Si](O2)(O)O)O[Si@@]2(O)O[Si@H]7O[Si@@H](O)O[Si@@]8(O)O[Si](O)(O)O[Si@@H]9O[Si@@]%10%11O[Si@]%12(O[Si@]%13(O7)O[Si@@]7%14O[Si@]%15%16O[Si@@]%17(O1)O[Si@]1(O[Si@H]%18O[Si@@](O5)(O[Si@@H](O[Si@](O4)(O)O[Si@@](O%18)(O)O[Si@H](O[Si@]4(O[Si@](O3)(O)O[Si](O)(O)O[Si@H]3O[Si@]5(O[Si@H]%18O[Si@]%19(O[Si@@]%20(O6)O[Si@]6%21O[Si@H](O1)O[Si@H](O%15)O[Si@@H]1O[Si@@](O7)(O)O[Si@@H]7O[Si@](O[Si@@H](O%14)O)(O%12)O[Si](O)(O)O[Si@]%12(O%11)O[Si@](O7)(O)O[Si@@H]7O[SiH2]O[Si@H](O%12)O[Si@@H](O[Si@@]%11(O%10)O[Si@@]%10(O[Si@@H]%12O[Si@@]%14(O[Si@@H]%15O[Si@]%22(O[Si@@](O%19)(O)O[Si@]%19%23O[Si@@]%24(O6)O[Si@H]6O[Si@]%25(O[Si@]%26(O%21)O[Si@]%21%27O[Si@@]%28(O4)O[Si@](O3)(O)O[Si@]34O[Si@](O%27)(O5)O[Si@@]5(O[Si@](O%26)(O%18)O%23)O[Si@@]%18%23O[Si@@H](O%25)O[Si@@H](O%21)O[Si@](O[Si](O%28)(O)O)(O)O[Si@@]%21(O4)O[Si@@]4(O%18)O[Si@@H]%18O[Si@@]%25(O[Si@]%26(O%23)O[Si@]%23%27O[Si@H]%28O[Si@@](O5)(O)O[Si@@]5(O[Si@H](O3)O[Si@H](O)O[Si@]3(O[Si@@](O%21)(O)O[Si@@](O%18)(O)O[Si@@H](O)O[Si@]%18(O[Si@](O3)(O)O[Si](O)(O)O[Si@@H]3O[Si@@]%21(O[Si@]%29(O%18)O[Si@@]%18%30O[Si@]%31%32O[Si@@]%33%34O[Si@@]%35(O%27)O[Si@]%27%36O[Si@]%37(O%26)O[Si@]%26%38O[Si@]%39%40O[Si@@]%41(O[Si@@](O6)(O)O[Si@]6(O[Si@](O%24)(O[Si@@](O[Si@](O%20)(O2)O%16)(O%13)O%22)O1)O[Si@@](O%19)(O%15)O[Si@]1(O[Si@@H]2O[Si@H](O[Si@@](O%28)(O)O%27)O[Si@@]%13(O%26)O[Si@]%15(O%36)O[Si@]%16%19O[Si@@H](O[Si@@](O%38)(O)O[Si@@H]%20O[Si@@]%22(O%40)O[Si@]%24%26O[Si@@H]%27O[Si@H](O%41)O[Si@@]%28(O6)O[Si@@]6%36O[Si@](O%27)(O)O[SiH2]O[Si@H](O[Si@](O%11)(O7)O%36)O[Si@@H](O[Si@@](O6)(O%12)O[Si@@](O[Si@](O%28)(O1)O%14)(O[Si@@]1(O[Si@@](O2)(O)O[Si@@](O%22)(O%13)O[Si@]26O[Si@]7(O%26)O[Si@H]%11O[SiH2]O[Si@@H](O[Si@](O%20)(O7)O)O[Si@@]7%12O[Si@@](O6)(O[Si@H](O%11)O[Si@H](O[Si@H](O1)O2)O)O[Si@@]1(O)O[Si@H](O)O[Si@H]2O[Si@@H](O7)O[SiH2]O[Si@]6(O[Si@]7(O%12)O[Si@]%11%12O[Si@@]%13(O%16)O[Si@]%14%16O[Si@@H](O[Si@@](O%15)(O)O[Si@@]%15(O[Si@@](O%35)(O)O[Si@H]%20O[Si@](O%31)(O[Si@](O[Si@](O%34)(O%19)O[Si@@H](O[Si@](O%32)(O)O[SiH2]O[Si@@H](O%18)O[Si@H](O[Si](O%29)(O)O)O)O[Si@@](O%13)(O)O[Si@@H](O[Si@H](O%11)O[SiH2]O6)O)(O%15)O%14)O[SiH2]O[Si@@](O%30)(O[Si@](O%20)(O3)O)O[Si@H](O%21)O)O)O[Si@@]3(O)O[Si@@H](O1)O[Si@](O7)(O2)O[SiH2]O[Si@@](O%12)(O3)O[Si@H](O%16)O)O)O)O%24)O[Si@H](O%10)O)O[Si@@H](O%37)O[Si@@H](O%25)O%33)O%39)O)O)O)O[Si@](O4)(O5)O%23)O)O)O)O)O)O)O[Si@H](O9)O)O)O)O)O)O)O[Si](O%17)(O)O)O)O8 |
Number of atoms | 576 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 361795 |
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.