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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 |
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.