Click table to toggle details.
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) | EGDP |
Formula | None |
IUPAC InChI Key | None |
IUPAC InChI | None |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NULL |
Number of atoms | 26 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 576 |
Visibility | Public |
Molecule Tags |
Force Field Version | 53A5 (IFP53A5.dat) |
Upload Date | 2009-09-25 21:38:16 |
Literature Reference | Link |
Author | Name | Description | Link |
---|---|---|---|
Oostenbrink, Villa, Mark and V ... | 512 ethyl glycol dipropanoate | 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 |
---|---|---|---|---|---|---|---|
17361 | None | - | 12 | 0 | Manual | N/A | Compare with |
3412 | None | - | 18 | 0 | Manual* | N/A | Compare with |
1679 | None | - | 31 | 0 | Manual* | N/A | Compare with |
17393 | None | - | 24 | -1 | Manual | N/A | Compare with |
17363 | None | - | 12 | 0 | Manual | N/A | Compare with |
3486 | None | - | 9 | 0 | Manual* | N/A | Compare with |
1731 | None | - | 74 | 0 | Manual* | N/A | Compare with |
17455 | None | - | 28 | 0 | Manual | N/A | Compare with |
17425 | None | - | 34 | 1 | Manual | N/A | Compare with |
17148 | None | - | 33 | 1 | Manual | N/A | Compare with |
5182 | None | - | 110 | -8 | Manual* | N/A | Compare with |
17457 | None | - | 28 | 0 | Manual | N/A | Compare with |
17427 | None | - | 34 | 1 | Manual | N/A | Compare with |
17150 | None | - | 16 | -1 | Manual | N/A | Compare with |
5639 | None | - | 127 | 0 | Manual | N/A | Compare with |
17459 | None | - | 28 | 0 | Manual | N/A | Compare with |
17429 | None | - | 15 | 0 | Manual | N/A | Compare with |
17152 | None | - | 16 | -1 | Manual | N/A | Compare with |
5796 | None | - | 19 | 0 | Manual* | N/A | Compare with |
17431 | None | - | 15 | 0 | Manual | N/A | Compare with |
17154 | None | - | 17 | 0 | Manual | N/A | Compare with |
5798 | None | - | 19 | 0 | Manual* | N/A | Compare with |
17433 | None | - | 21 | -1 | Manual | N/A | Compare with |
17403 | None | - | 16 | -1 | Manual | N/A | Compare with |
17156 | None | - | 17 | 0 | Manual | N/A | Compare with |
5814 | None | - | 381 | 1 | Manual* | N/A | Compare with |
17435 | None | - | 21 | -1 | Manual | N/A | Compare with |
17405 | None | - | 28 | -1 | Manual | N/A | Compare with |
17158 | None | - | 20 | 0 | Manual | N/A | Compare with |
6252 | None | - | 89 | 0 | Manual* | N/A | Compare with |
17437 | None | - | 25 | 0 | Manual | N/A | Compare with |
17407 | None | - | 28 | -1 | Manual | N/A | Compare with |
17160 | None | - | 20 | 0 | Manual | N/A | Compare with |
6458 | None | - | 13 | 0 | Manual | N/A | Compare with |
17439 | None | - | 25 | 0 | Manual | N/A | Compare with |
17409 | None | - | 18 | 0 | Manual | N/A | Compare with |
17162 | None | - | 23 | 0 | Manual | N/A | Compare with |
6460 | None | - | 12 | 0 | Manual | N/A | Compare with |
17441 | None | - | 28 | 1 | Manual | N/A | Compare with |
17411 | None | - | 18 | 0 | Manual | N/A | Compare with |
17164 | None | - | 23 | 0 | Manual | N/A | Compare with |
6870 | None | - | 24 | 0 | Manual* | N/A | Compare with |
17443 | None | - | 28 | 1 | Manual | N/A | Compare with |
17413 | None | - | 24 | 1 | Manual | N/A | Compare with |
7281 | None | - | 62 | 1 | Manual* | N/A | Compare with |
17445 | None | - | 28 | 0 | Manual | N/A | Compare with |
17415 | None | - | 24 | 1 | Manual | N/A | Compare with |
7283 | None | - | 87 | 1 | Manual* | N/A | Compare with |
4593 | None | - | 161 | -8 | Manual* | N/A | Compare with |
17447 | None | - | 28 | 0 | Manual | N/A | Compare with |
17417 | None | - | 21 | 0 | Manual | N/A | Compare with |
8099 | None | - | 3218 | 0 | Manual* | N/A | Compare with |
4603 | None | - | 113 | 0 | Manual* | N/A | Compare with |
17449 | None | - | 23 | 0 | Manual | N/A | Compare with |
17419 | None | - | 21 | 0 | Manual | N/A | Compare with |
9377 | None | - | 12 | -2 | Manual* | N/A | Compare with |
4908 | None | - | 40 | -4 | Manual* | N/A | Compare with |
17451 | None | - | 23 | 0 | Manual | N/A | Compare with |
17421 | None | - | 21 | 0 | Manual | N/A | Compare with |
9643 | None | - | 103 | 1 | Manual | N/A | Compare with |
5031 | None | - | 78 | 0 | Manual* | N/A | Compare with |
17453 | None | - | 28 | 0 | Manual | N/A | Compare with |
17423 | None | - | 21 | 0 | Manual | N/A | Compare with |
17146 | None | - | 33 | 1 | Manual | N/A | Compare with |
5100 | None | - | 58 | -6 | Manual* | N/A | Compare with |
17517 | None | - | 28 | 0 | Manual | N/A | Compare with |
17487 | None | - | 21 | 0 | Manual | N/A | Compare with |
17519 | None | - | 28 | 0 | Manual | N/A | Compare with |
17489 | None | - | 22 | 0 | Manual | N/A | Compare with |
17491 | None | - | 22 | 0 | Manual | N/A | Compare with |
17461 | None | - | 22 | 0 | Manual | N/A | Compare with |
17493 | None | - | 19 | 0 | Manual | N/A | Compare with |
17463 | None | - | 22 | 0 | Manual | N/A | Compare with |
17495 | None | - | 19 | 0 | Manual | N/A | Compare with |
17465 | None | - | 31 | 0 | Manual | N/A | Compare with |
17497 | None | - | 25 | 0 | Manual | N/A | Compare with |
17467 | None | - | 31 | 0 | Manual | N/A | Compare with |
17499 | None | - | 25 | 0 | Manual | N/A | Compare with |
17469 | None | - | 24 | 0 | Manual | N/A | Compare with |
17501 | None | - | 32 | 0 | Manual | N/A | Compare with |
17471 | None | - | 24 | 0 | Manual | N/A | Compare with |
17503 | None | - | 32 | 0 | Manual | N/A | Compare with |
17473 | None | - | 23 | 0 | Manual | N/A | Compare with |
17505 | None | - | 29 | 0 | Manual | N/A | Compare with |
17475 | None | - | 23 | 0 | Manual | N/A | Compare with |
17507 | None | - | 29 | 0 | Manual | N/A | Compare with |
17477 | None | - | 27 | -1 | Manual | N/A | Compare with |
17509 | None | - | 27 | 0 | Manual | N/A | Compare with |
17479 | None | - | 27 | -1 | Manual | N/A | Compare with |
17511 | None | - | 27 | 0 | Manual | N/A | Compare with |
17481 | None | - | 15 | 0 | Manual | N/A | Compare with |
17513 | None | - | 26 | 0 | Manual | N/A | Compare with |
17483 | None | - | 15 | 0 | Manual | N/A | Compare with |
17515 | None | - | 26 | 0 | Manual | N/A | Compare with |
17485 | None | - | 21 | 0 | Manual | N/A | Compare with |
17547 | None | - | 26 | 1 | Manual | N/A | Compare with |
17549 | None | - | 15 | -1 | Manual | N/A | Compare with |
17551 | None | - | 15 | -1 | Manual | N/A | Compare with |
17521 | None | - | 21 | -1 | Manual | N/A | Compare with |
18619 | None | - | 49 | -3 | 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.