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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 | solvent |
Residue Name (RNME) | H2O |
Formula | None |
IUPAC InChI Key | None |
IUPAC InChI | None |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NULL |
Number of atoms | 3 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1596 |
Visibility | Public |
Molecule Tags |
Force Field Version | 53A6 (IFP53A6.dat / 53A6.ifp) |
Upload Date | 2010-07-19 10:01:45 |
Literature Reference | Link |
Author | Name | Description | Link |
---|---|---|---|
David Poger | DPPC bilayer | Hydrated 128-DPPC bilayer | Link |
Megan O'Mara | Membrane-embedded P-glycoprote ... | central P-gp structure from 30 ... | Link |
Megan L. O'Mara | ATP-bound P-gp inward facing, ... | P-gp with Mg2+ and ATP in a PO ... | Link |
Megan L. O'Mara | Membrane-embedded P-gp with AT ... | P-gp with Mg2+ and ATP in a PO ... | Link |
Megan L. O'Mara | ATP-bound P-gp asymmetric memb ... | P-gp with Mg2+ and ATP in a PO ... | Link |
Megan L. O'Mara | ATP-bound P-gp asymmetric memb ... | P-gp with Mg2+ and ATP in a PO ... | Link |
Compare All Topologies (633)RMSD Matrix (633)
Molid | Formula | Iupac | Atoms | Charge | Curation | Δ Qm Optimized Energy (kJ.mol-1) | Compare |
---|---|---|---|---|---|---|---|
17494 | None | - | 19 | 0 | Manual | N/A | Compare with |
17464 | None | - | 22 | 0 | Manual | N/A | Compare with |
1611 | None | - | 18 | 0 | Manual* | N/A | Compare with |
1567 | None | - | 119 | 0 | Manual* | N/A | Compare with |
17496 | None | - | 19 | 0 | Manual | N/A | Compare with |
17466 | None | - | 31 | 0 | Manual | N/A | Compare with |
1646 | None | - | 3 | 0 | Manual* | N/A | Compare with |
1571 | None | - | 147 | 0 | Manual* | N/A | Compare with |
17498 | None | - | 25 | 0 | Manual | N/A | Compare with |
17468 | None | - | 31 | 0 | Manual | N/A | Compare with |
1651 | None | - | 10 | 0 | Manual* | N/A | Compare with |
1574 | None | - | 123 | 0 | Manual* | N/A | Compare with |
17500 | None | - | 25 | 0 | Manual | N/A | Compare with |
17470 | None | - | 24 | 0 | Manual | N/A | Compare with |
1577 | None | - | 138 | 0 | Manual* | N/A | Compare with |
1525 | None | - | 147 | 0 | Manual* | N/A | Compare with |
17502 | None | - | 32 | 0 | Manual | N/A | Compare with |
17472 | None | - | 24 | 0 | Manual | N/A | Compare with |
17534 | 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 |
17536 | None | - | 24 | 0 | Manual | N/A | Compare with |
3485 | None | - | 6 | 0 | Manual* | N/A | Compare with |
1680 | None | - | 30 | 0 | Manual* | N/A | Compare with |
17538 | 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 |
17540 | None | - | 19 | -2 | Manual | N/A | Compare with |
3496 | None | - | 15 | 0 | Manual* | N/A | Compare with |
1736 | None | - | 80 | 0 | Manual* | N/A | Compare with |
17542 | 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 |
17544 | None | - | 29 | 0 | Manual | N/A | Compare with |
3504 | None | - | 15 | 0 | Manual* | N/A | Compare with |
2018 | None | - | 90 | -1 | Manual* | N/A | Compare with |
17546 | 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 |
17548 | None | - | 26 | 1 | Manual | N/A | Compare with |
3924 | None | - | 176 | 0 | Manual | N/A | Compare with |
2182 | None | - | 41 | -4 | Manual* | N/A | Compare with |
17550 | None | - | 15 | -1 | Manual | N/A | Compare with |
17520 | None | - | 28 | 0 | Manual | N/A | Compare with |
4013 | None | - | 176 | 0 | Manual* | N/A | Compare with |
2280 | None | - | 186 | -1 | Manual* | N/A | Compare with |
17552 | None | - | 15 | -1 | Manual | N/A | Compare with |
17522 | 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 |
18620 | None | - | 49 | -3 | Manual | N/A | Compare with |
17524 | None | - | 21 | -1 | Manual | N/A | Compare with |
4579 | None | - | 161 | -8 | Manual* | N/A | Compare with |
2745 | None | - | 24 | 0 | Manual* | N/A | Compare with |
18622 | None | - | 49 | -3 | Manual* | N/A | Compare with |
17526 | 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 |
18660 | None | - | 49 | -3 | Manual* | N/A | Compare with |
17528 | None | - | 18 | 0 | Manual | N/A | Compare with |
2919 | None | - | 52 | -1 | Manual | N/A | Compare with |
21025 | None | - | 209 | -4 | Manual* | N/A | Compare with |
17530 | 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 |
17532 | None | - | 18 | 0 | Manual | N/A | Compare with |
3409 | None | - | 27 | 0 | Manual* | N/A | Compare with |
1668 | None | - | 27 | 0 | Manual* | N/A | Compare with |
9411 | None | - | 17 | -2 | Manual* | N/A | Compare with |
5011 | None | - | 40 | -4 | Manual* | N/A | Compare with |
17145 | None | - | 33 | 1 | Manual | N/A | Compare with |
5089 | None | - | 41 | 1 | Manual* | N/A | Compare with |
17147 | None | - | 33 | 1 | Manual | N/A | Compare with |
5181 | None | - | 56 | -6 | Manual* | N/A | Compare with |
17149 | None | - | 16 | -1 | Manual | N/A | Compare with |
5471 | None | - | 130 | -10 | Manual* | N/A | Compare with |
17151 | None | - | 16 | -1 | Manual | N/A | Compare with |
5795 | None | - | 18 | -1 | Manual* | N/A | Compare with |
17153 | None | - | 17 | 0 | Manual | N/A | Compare with |
5797 | None | - | 18 | -1 | Manual* | N/A | Compare with |
17155 | None | - | 17 | 0 | Manual | N/A | Compare with |
5810 | None | - | 156 | -12 | Manual* | N/A | Compare with |
17157 | None | - | 20 | 0 | Manual | N/A | Compare with |
5838 | None | - | 43 | -1 | Manual* | N/A | Compare with |
17159 | None | - | 20 | 0 | Manual | N/A | Compare with |
6451 | None | - | 27 | 0 | Manual | N/A | Compare with |
17161 | None | - | 23 | 0 | Manual | N/A | Compare with |
6459 | None | - | 16 | 0 | Manual | N/A | Compare with |
17163 | None | - | 23 | 0 | Manual | N/A | Compare with |
6461 | None | - | 15 | 0 | Manual | N/A | Compare with |
17165 | None | - | 27 | 0 | Manual | N/A | Compare with |
6871 | None | - | 108 | 0 | Manual* | N/A | Compare with |
7282 | None | - | 113 | 0 | Manual* | N/A | Compare with |
4592 | None | - | 161 | -8 | Manual* | N/A | Compare with |
7284 | None | - | 71 | 1 | Manual* | N/A | Compare with |
4602 | None | - | 113 | 0 | Manual* | N/A | Compare with |
9371 | None | - | 11 | -2 | Manual* | N/A | Compare with |
4604 | None | - | 217 | 0 | Manual* | N/A | Compare with |
17203 | None | - | 33 | 1 | Manual | N/A | Compare with |
17173 | None | - | 25 | 0 | Manual | N/A | Compare with |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.