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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 |
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 |
---|---|---|---|---|---|---|---|
17322 | None | - | 18 | 0 | Manual | N/A | Compare with |
17292 | None | - | 28 | 0 | Manual | N/A | Compare with |
1578 | None | - | 144 | 0 | Manual* | N/A | Compare with |
1526 | None | - | 143 | 0 | Manual* | N/A | Compare with |
17324 | None | - | 18 | 0 | Manual | N/A | Compare with |
17294 | None | - | 9 | -1 | Manual | N/A | Compare with |
1581 | None | - | 149 | 0 | Manual* | N/A | Compare with |
1538 | None | - | 161 | 0 | Manual* | N/A | Compare with |
17326 | None | - | 25 | 0 | Manual | N/A | Compare with |
17296 | None | - | 9 | -1 | Manual | N/A | Compare with |
1583 | None | - | 125 | 0 | Manual* | N/A | Compare with |
1540 | None | - | 143 | 0 | Manual* | N/A | Compare with |
17328 | None | - | 25 | 0 | Manual | N/A | Compare with |
17298 | None | - | 18 | 0 | Manual | N/A | Compare with |
1586 | None | - | 149 | 0 | Manual* | N/A | Compare with |
1548 | None | - | 24 | 0 | Manual* | N/A | Compare with |
17330 | None | - | 17 | -2 | Manual | N/A | Compare with |
17300 | None | - | 18 | 0 | Manual | N/A | Compare with |
1588 | None | - | 125 | 0 | Manual* | N/A | Compare with |
1551 | None | - | 153 | 0 | Manual* | N/A | Compare with |
17332 | None | - | 17 | -2 | Manual | N/A | Compare with |
17302 | None | - | 25 | 0 | Manual | N/A | Compare with |
1590 | None | - | 147 | 0 | Manual* | N/A | Compare with |
1553 | None | - | 155 | 0 | Manual* | N/A | Compare with |
17334 | None | - | 30 | 1 | Manual | N/A | Compare with |
17304 | None | - | 25 | 0 | Manual | N/A | Compare with |
1593 | None | - | 3 | 0 | Manual* | N/A | Compare with |
1555 | None | - | 167 | 0 | Manual* | N/A | Compare with |
17336 | None | - | 30 | 1 | Manual | N/A | Compare with |
17306 | None | - | 23 | 0 | Manual | N/A | Compare with |
1595 | None | - | 5 | 0 | Manual* | N/A | Compare with |
1557 | None | - | 131 | 0 | Manual* | N/A | Compare with |
17338 | None | - | 18 | 0 | Manual | N/A | Compare with |
17308 | None | - | 23 | 0 | Manual | N/A | Compare with |
1598 | None | - | 6 | 0 | Manual* | N/A | Compare with |
1560 | None | - | 123 | 0 | Manual* | N/A | Compare with |
17340 | None | - | 18 | 0 | Manual | N/A | Compare with |
17310 | None | - | 25 | -1 | Manual | N/A | Compare with |
1602 | None | - | 20 | 0 | Manual* | N/A | Compare with |
1562 | None | - | 125 | 0 | Manual* | N/A | Compare with |
17342 | None | - | 23 | -2 | Manual | N/A | Compare with |
17312 | None | - | 25 | -1 | Manual | N/A | Compare with |
1604 | None | - | 16 | 0 | Manual* | N/A | Compare with |
1564 | None | - | 143 | 0 | Manual* | N/A | Compare with |
17314 | None | - | 32 | 0 | Manual | N/A | Compare with |
17284 | None | - | 23 | 0 | Manual | N/A | Compare with |
1606 | None | - | 20 | 0 | Manual* | N/A | Compare with |
1566 | None | - | 129 | 0 | Manual* | N/A | Compare with |
17316 | None | - | 32 | 0 | Manual | N/A | Compare with |
17286 | None | - | 17 | 0 | Manual | N/A | Compare with |
1611 | None | - | 18 | 0 | Manual* | N/A | Compare with |
1570 | None | - | 125 | 0 | Manual* | N/A | Compare with |
17318 | None | - | 24 | 0 | Manual | N/A | Compare with |
17288 | None | - | 17 | 0 | Manual | N/A | Compare with |
1646 | None | - | 3 | 0 | Manual* | N/A | Compare with |
1572 | None | - | 153 | 0 | Manual* | N/A | Compare with |
17320 | None | - | 24 | 0 | Manual | N/A | Compare with |
17290 | None | - | 28 | 0 | Manual | N/A | Compare with |
1576 | None | - | 129 | 0 | Manual* | N/A | Compare with |
17382 | None | - | 23 | 0 | Manual | N/A | Compare with |
17352 | None | - | 15 | 0 | Manual | N/A | Compare with |
2921 | None | - | 75 | -2 | Manual | N/A | Compare with |
1657 | None | - | 5 | 0 | Manual* | N/A | Compare with |
17384 | None | - | 23 | 0 | Manual | N/A | Compare with |
17354 | None | - | 23 | 0 | Manual | N/A | Compare with |
3409 | None | - | 27 | 0 | Manual* | N/A | Compare with |
1668 | None | - | 27 | 0 | Manual* | N/A | Compare with |
17386 | None | - | 20 | -2 | Manual | N/A | Compare with |
17356 | None | - | 23 | 0 | Manual | N/A | Compare with |
3411 | None | - | 18 | 0 | Manual* | N/A | Compare with |
1678 | None | - | 35 | 0 | Manual* | N/A | Compare with |
17388 | None | - | 20 | -2 | Manual | N/A | Compare with |
17358 | None | - | 30 | 0 | Manual | N/A | Compare with |
3485 | None | - | 6 | 0 | Manual* | N/A | Compare with |
1680 | None | - | 30 | 0 | Manual* | N/A | Compare with |
17390 | None | - | 18 | 0 | Manual | N/A | Compare with |
17360 | None | - | 30 | 0 | Manual | N/A | Compare with |
3488 | None | - | 12 | 0 | Manual* | N/A | Compare with |
1732 | None | - | 73 | 0 | Manual* | N/A | Compare with |
17392 | None | - | 18 | 0 | Manual | N/A | Compare with |
17362 | None | - | 12 | 0 | Manual | N/A | Compare with |
3500 | None | - | 18 | 0 | Manual* | N/A | Compare with |
1736 | None | - | 80 | 0 | Manual* | N/A | Compare with |
17394 | None | - | 24 | -1 | Manual | N/A | Compare with |
17364 | None | - | 12 | 0 | Manual | N/A | Compare with |
3502 | None | - | 19 | 0 | Manual* | N/A | Compare with |
1771 | None | - | 186 | -1 | Manual* | N/A | Compare with |
17396 | None | - | 24 | -1 | Manual | N/A | Compare with |
17366 | None | - | 29 | 0 | Manual | N/A | Compare with |
3505 | None | - | 18 | 0 | Manual* | N/A | Compare with |
2018 | None | - | 90 | -1 | Manual* | N/A | Compare with |
17398 | None | - | 21 | 0 | Manual | N/A | Compare with |
17368 | None | - | 29 | 0 | Manual | N/A | Compare with |
3923 | None | - | 4 | 0 | Manual | N/A | Compare with |
2166 | None | - | 186 | -1 | Manual* | N/A | Compare with |
17400 | None | - | 21 | 0 | Manual | N/A | Compare with |
17370 | None | - | 18 | -1 | Manual | N/A | Compare with |
3947 | None | - | 127 | -1 | Manual | N/A | Compare with |
2182 | None | - | 41 | -4 | Manual* | N/A | Compare with |
17372 | None | - | 18 | -1 | 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.