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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 | NA (hh:mm:ss) |
Molecule Type | heteromolecule |
Residue Name (RNME) | ALG4 |
Formula | None |
IUPAC InChI Key | None |
IUPAC InChI | None |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NULL |
Number of atoms | 161 |
Net Charge | -8 |
Forcefield | multiple |
Molecule ID | 4592 |
Tautomer Group ID | None |
Visibility | Public |
Molecule Tags |
Force Field Version | 53A6 (IFP53A6.dat / 53A6.ifp) |
Upload Date | 2012-01-05 13:30:53 |
Literature Reference |
Compare All Topologies (633)RMSD Matrix (633)
Molid | Formula | Iupac | Atoms | Charge | Curation | Δ Qm Optimized Energy (kJ.mol-1) | Compare |
---|---|---|---|---|---|---|---|
17537 | None | - | 19 | -2 | Manual | N/A | Compare with |
3485 | None | - | 6 | 0 | Manual* | N/A | Compare with |
1680 | None | - | 30 | 0 | Manual* | N/A | Compare with |
17539 | None | - | 19 | -2 | Manual | N/A | Compare with |
3487 | None | - | 12 | 0 | Manual* | N/A | Compare with |
1732 | None | - | 73 | 0 | Manual* | N/A | Compare with |
17541 | None | - | 29 | 0 | Manual | N/A | Compare with |
3496 | None | - | 15 | 0 | Manual* | N/A | Compare with |
1736 | None | - | 80 | 0 | Manual* | N/A | Compare with |
17543 | None | - | 29 | 0 | Manual | N/A | Compare with |
3501 | None | - | 21 | 0 | Manual* | N/A | Compare with |
1771 | None | - | 186 | -1 | Manual* | N/A | Compare with |
17545 | None | - | 26 | 1 | Manual | N/A | Compare with |
3504 | None | - | 15 | 0 | Manual* | N/A | Compare with |
2018 | None | - | 90 | -1 | Manual* | N/A | Compare with |
17547 | None | - | 26 | 1 | Manual | N/A | Compare with |
3587 | None | - | 9 | 0 | Manual* | N/A | Compare with |
2166 | None | - | 186 | -1 | Manual* | N/A | Compare with |
17549 | None | - | 15 | -1 | Manual | N/A | Compare with |
3924 | None | - | 176 | 0 | Manual | N/A | Compare with |
2182 | None | - | 41 | -4 | Manual* | N/A | Compare with |
17551 | None | - | 15 | -1 | Manual | N/A | Compare with |
17521 | None | - | 21 | -1 | Manual | N/A | Compare with |
4013 | None | - | 176 | 0 | Manual* | N/A | Compare with |
2280 | None | - | 186 | -1 | Manual* | N/A | Compare with |
18619 | None | - | 49 | -3 | Manual | N/A | Compare with |
17523 | None | - | 21 | -1 | Manual | N/A | Compare with |
4213 | None | - | 61 | 0 | Manual | N/A | Compare with |
2672 | None | - | 39 | 0 | Manual | N/A | Compare with |
18621 | None | - | 49 | -3 | Manual* | N/A | Compare with |
17525 | None | - | 18 | 0 | Manual | N/A | Compare with |
4579 | None | - | 161 | -8 | Manual* | N/A | Compare with |
2745 | None | - | 24 | 0 | Manual* | N/A | Compare with |
18623 | None | - | 139 | -3 | Manual | N/A | Compare with |
17527 | None | - | 18 | 0 | Manual | N/A | Compare with |
4581 | None | - | 161 | -8 | Manual* | N/A | Compare with |
2749 | None | - | 14 | 0 | Manual* | N/A | Compare with |
18675 | None | - | 140 | -3 | Manual | N/A | Compare with |
17529 | None | - | 18 | 0 | Manual | N/A | Compare with |
2919 | None | - | 52 | -1 | Manual | N/A | Compare with |
1651 | None | - | 10 | 0 | Manual* | N/A | Compare with |
17531 | None | - | 18 | 0 | Manual | N/A | Compare with |
2921 | None | - | 75 | -2 | Manual | N/A | Compare with |
1657 | None | - | 5 | 0 | Manual* | N/A | Compare with |
17533 | None | - | 24 | 0 | Manual | N/A | Compare with |
3409 | None | - | 27 | 0 | Manual* | N/A | Compare with |
1668 | None | - | 27 | 0 | Manual* | N/A | Compare with |
17535 | None | - | 24 | 0 | Manual | N/A | Compare with |
3411 | None | - | 18 | 0 | Manual* | N/A | Compare with |
1678 | None | - | 35 | 0 | Manual* | N/A | Compare with |
17146 | None | - | 33 | 1 | Manual | N/A | Compare with |
5100 | None | - | 58 | -6 | Manual* | N/A | Compare with |
17148 | None | - | 33 | 1 | Manual | N/A | Compare with |
5182 | None | - | 110 | -8 | Manual* | N/A | Compare with |
17150 | None | - | 16 | -1 | Manual | N/A | Compare with |
5639 | None | - | 127 | 0 | Manual | N/A | Compare with |
17152 | None | - | 16 | -1 | Manual | N/A | Compare with |
5796 | None | - | 19 | 0 | Manual* | N/A | Compare with |
17154 | None | - | 17 | 0 | Manual | N/A | Compare with |
5798 | None | - | 19 | 0 | Manual* | N/A | Compare with |
17156 | None | - | 17 | 0 | Manual | N/A | Compare with |
5814 | None | - | 381 | 1 | Manual* | N/A | Compare with |
17158 | None | - | 20 | 0 | Manual | N/A | Compare with |
6252 | None | - | 89 | 0 | Manual* | N/A | Compare with |
17160 | None | - | 20 | 0 | Manual | N/A | Compare with |
6458 | None | - | 13 | 0 | Manual | N/A | Compare with |
17162 | None | - | 23 | 0 | Manual | N/A | Compare with |
6460 | None | - | 12 | 0 | Manual | N/A | Compare with |
17164 | None | - | 23 | 0 | Manual | N/A | Compare with |
6870 | None | - | 24 | 0 | Manual* | N/A | Compare with |
7281 | None | - | 62 | 1 | Manual* | N/A | Compare with |
7283 | None | - | 87 | 1 | Manual* | N/A | Compare with |
4593 | None | - | 161 | -8 | Manual* | N/A | Compare with |
8099 | None | - | 3218 | 0 | Manual* | N/A | Compare with |
4603 | None | - | 113 | 0 | Manual* | N/A | Compare with |
9377 | None | - | 12 | -2 | Manual* | N/A | Compare with |
4908 | None | - | 40 | -4 | Manual* | N/A | Compare with |
9643 | None | - | 103 | 1 | Manual | N/A | Compare with |
5031 | None | - | 78 | 0 | Manual* | N/A | Compare with |
17206 | None | - | 18 | 0 | Manual | N/A | Compare with |
17176 | None | - | 25 | 0 | Manual | N/A | Compare with |
17208 | None | - | 18 | 0 | Manual | N/A | Compare with |
17178 | None | - | 20 | -1 | Manual | N/A | Compare with |
17210 | None | - | 27 | -2 | Manual | N/A | Compare with |
17180 | None | - | 20 | -1 | Manual | N/A | Compare with |
17212 | None | - | 27 | -2 | Manual | N/A | Compare with |
17182 | None | - | 23 | 0 | Manual | N/A | Compare with |
17214 | None | - | 29 | 0 | Manual | N/A | Compare with |
17184 | None | - | 23 | 0 | Manual | N/A | Compare with |
17216 | None | - | 29 | 0 | Manual | N/A | Compare with |
17186 | None | - | 15 | 0 | Manual | N/A | Compare with |
17218 | None | - | 31 | 1 | Manual | N/A | Compare with |
17188 | None | - | 15 | 0 | Manual | N/A | Compare with |
17220 | None | - | 31 | 1 | Manual | N/A | Compare with |
17190 | None | - | 44 | 0 | Manual | N/A | Compare with |
17222 | None | - | 22 | 0 | Manual | N/A | Compare with |
17192 | None | - | 44 | 0 | Manual | N/A | Compare with |
17224 | None | - | 22 | 0 | Manual | N/A | Compare with |
17194 | None | - | 28 | 0 | Manual | N/A | Compare with |
17196 | None | - | 28 | 0 | Manual | N/A | Compare with |
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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.