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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) | ETL |
| Formula | None |
| IUPAC InChI Key | None |
| IUPAC InChI | None |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | NULL |
| Number of atoms | 9 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 3486 |
| Tautomer Group ID | None |
| Visibility | Public |
| Molecule Tags |
| Force Field Version | 53A6 (IFP53A6.dat / 53A6.ifp) |
| Upload Date | 2011-08-01 11:00:49 |
| Literature Reference | Link |
| Author | Name | Description | Link |
|---|---|---|---|
| Horta, Fuchs, Van Gunsteren an ... | 512 ethanol | Rectangular box; 512 molecules | Link |
Compare All Topologies (633)RMSD Matrix (633)
| Molid | Formula | Iupac | Atoms | Charge | Curation | Δ Qm Optimized Energy (kJ.mol-1) | Compare |
|---|---|---|---|---|---|---|---|
| 17462 | None | - | 22 | 0 | Manual | N/A | Compare with |
| 1605 | None | - | 23 | 0 | Manual* | N/A | Compare with |
| 1565 | None | - | 113 | 0 | Manual* | N/A | Compare with |
| 17494 | None | - | 19 | 0 | Manual | N/A | Compare with |
| 17464 | None | - | 22 | 0 | Manual | N/A | Compare with |
| 1608 | None | - | 20 | 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 |
| 2747 | None | - | 20 | 0 | Manual* | N/A | Compare with |
| 18660 | None | - | 49 | -3 | Manual* | N/A | Compare with |
| 17528 | None | - | 18 | 0 | Manual | N/A | Compare with |
| 2752 | None | - | 19 | 0 | Manual* | N/A | Compare with |
| 21025 | None | - | 209 | -4 | Manual* | N/A | Compare with |
| 17530 | None | - | 18 | 0 | Manual | N/A | Compare with |
| 2920 | None | - | 27 | 1 | Manual | N/A | Compare with |
| 1655 | None | - | 9 | 0 | Manual* | N/A | Compare with |
| 17532 | None | - | 18 | 0 | Manual | N/A | Compare with |
| 3408 | None | - | 24 | 0 | Manual* | N/A | Compare with |
| 1664 | None | - | 8 | 0 | Manual* | N/A | Compare with |
| 17534 | None | - | 24 | 0 | Manual | N/A | Compare with |
| 3410 | None | - | 15 | 0 | Manual* | N/A | Compare with |
| 1677 | None | - | 34 | 0 | Manual* | N/A | Compare with |
| 17536 | None | - | 24 | 0 | Manual | N/A | Compare with |
| 3412 | None | - | 18 | 0 | Manual* | N/A | Compare with |
| 1679 | None | - | 31 | 0 | Manual* | N/A | Compare with |
| 17538 | None | - | 19 | -2 | Manual | N/A | Compare with |
| 3487 | None | - | 12 | 0 | Manual* | N/A | Compare with |
| 1731 | None | - | 74 | 0 | Manual* | N/A | Compare with |
| 17540 | None | - | 19 | -2 | Manual | N/A | Compare with |
| 3496 | None | - | 15 | 0 | Manual* | N/A | Compare with |
| 1733 | None | - | 81 | 0 | Manual* | N/A | Compare with |
| 17542 | None | - | 29 | 0 | Manual | N/A | Compare with |
| 3501 | None | - | 21 | 0 | Manual* | N/A | Compare with |
| 1738 | None | - | 77 | 0 | Manual* | N/A | Compare with |
| 17544 | None | - | 29 | 0 | Manual | N/A | Compare with |
| 3504 | None | - | 15 | 0 | Manual* | N/A | Compare with |
| 2002 | None | - | 24 | 0 | Manual* | N/A | Compare with |
| 17546 | None | - | 26 | 1 | Manual | N/A | Compare with |
| 3587 | None | - | 9 | 0 | Manual* | N/A | Compare with |
| 2109 | None | - | 171 | -2 | Manual* | N/A | Compare with |
| 17548 | None | - | 26 | 1 | Manual | N/A | Compare with |
| 3924 | None | - | 176 | 0 | Manual | N/A | Compare with |
| 2172 | None | - | 26 | -1 | 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 |
| 2276 | None | - | 363 | -2 | 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 |
| 2671 | None | - | 47 | -3 | 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 |
| 2694 | None | - | 77 | -3 | 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 |
| 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 |
| 17195 | None | - | 28 | 0 | Manual | N/A | Compare with |
| 17197 | None | - | 26 | 1 | Manual | N/A | Compare with |
| 17167 | None | - | 27 | 0 | Manual | N/A | Compare with |
| 17199 | None | - | 26 | 1 | Manual | N/A | Compare with |
| 17169 | None | - | 28 | 0 | Manual | N/A | Compare with |
| 17201 | None | - | 33 | 1 | Manual | N/A | Compare with |
| 17171 | None | - | 28 | 0 | Manual | N/A | Compare with |
| 17203 | None | - | 33 | 1 | Manual | N/A | Compare with |
| 17173 | None | - | 25 | 0 | Manual | N/A | Compare with |
| 17205 | None | - | 18 | 0 | Manual | N/A | Compare with |
| 17175 | None | - | 25 | 0 | Manual | N/A | Compare with |
| 17207 | None | - | 18 | 0 | Manual | N/A | Compare with |
| 17177 | None | - | 20 | -1 | Manual | N/A | Compare with |
| 17209 | None | - | 27 | -2 | 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.
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