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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) | MCH |
Formula | None |
IUPAC InChI Key | None |
IUPAC InChI | None |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NULL |
Number of atoms | 5 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1649 |
Visibility | Public |
Molecule Tags |
Force Field Version | 53A6 (IFP53A6.dat / 53A6.ifp) |
Upload Date | 2010-07-30 12:30:35 |
Literature Reference | Link |
Compare All Topologies (633)RMSD Matrix (633)
Molid | Formula | Iupac | Atoms | Charge | Curation | Δ Qm Optimized Energy (kJ.mol-1) | Compare |
---|---|---|---|---|---|---|---|
1588 | None | - | 125 | 0 | Manual* | N/A | Compare with |
1551 | None | - | 153 | 0 | Manual* | N/A | Compare with |
17511 | None | - | 27 | 0 | Manual | N/A | Compare with |
17481 | None | - | 15 | 0 | Manual | N/A | Compare with |
1590 | None | - | 147 | 0 | Manual* | N/A | Compare with |
1553 | None | - | 155 | 0 | Manual* | N/A | Compare with |
17513 | None | - | 26 | 0 | Manual | N/A | Compare with |
17483 | None | - | 15 | 0 | Manual | N/A | Compare with |
1593 | None | - | 3 | 0 | Manual* | N/A | Compare with |
1555 | None | - | 167 | 0 | Manual* | N/A | Compare with |
17515 | None | - | 26 | 0 | Manual | N/A | Compare with |
17485 | None | - | 21 | 0 | Manual | N/A | Compare with |
1595 | None | - | 5 | 0 | Manual* | N/A | Compare with |
1557 | None | - | 131 | 0 | Manual* | N/A | Compare with |
17517 | None | - | 28 | 0 | Manual | N/A | Compare with |
17487 | None | - | 21 | 0 | Manual | N/A | Compare with |
1598 | None | - | 6 | 0 | Manual* | N/A | Compare with |
1560 | None | - | 123 | 0 | Manual* | N/A | Compare with |
17519 | None | - | 28 | 0 | Manual | N/A | Compare with |
17489 | None | - | 22 | 0 | Manual | N/A | Compare with |
1602 | None | - | 20 | 0 | Manual* | N/A | Compare with |
1562 | None | - | 125 | 0 | Manual* | N/A | Compare with |
17491 | None | - | 22 | 0 | Manual | N/A | Compare with |
17461 | None | - | 22 | 0 | Manual | N/A | Compare with |
1604 | None | - | 16 | 0 | Manual* | N/A | Compare with |
1564 | None | - | 143 | 0 | Manual* | N/A | Compare with |
17493 | None | - | 19 | 0 | Manual | N/A | Compare with |
17463 | None | - | 22 | 0 | Manual | N/A | Compare with |
1606 | None | - | 20 | 0 | Manual* | N/A | Compare with |
1566 | None | - | 129 | 0 | Manual* | N/A | Compare with |
17495 | None | - | 19 | 0 | Manual | N/A | Compare with |
17465 | None | - | 31 | 0 | Manual | N/A | Compare with |
1611 | None | - | 18 | 0 | Manual* | N/A | Compare with |
1570 | None | - | 125 | 0 | Manual* | N/A | Compare with |
17497 | None | - | 25 | 0 | Manual | N/A | Compare with |
17467 | None | - | 31 | 0 | Manual | N/A | Compare with |
2752 | None | - | 19 | 0 | Manual* | N/A | Compare with |
18675 | None | - | 140 | -3 | Manual | N/A | Compare with |
17529 | 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 |
17531 | 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 |
17533 | 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 |
17535 | 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 |
17537 | None | - | 19 | -2 | Manual | N/A | Compare with |
3486 | None | - | 9 | 0 | Manual* | N/A | Compare with |
1731 | None | - | 74 | 0 | Manual* | N/A | Compare with |
17539 | None | - | 19 | -2 | Manual | N/A | Compare with |
3488 | None | - | 12 | 0 | Manual* | N/A | Compare with |
1733 | None | - | 81 | 0 | Manual* | N/A | Compare with |
17541 | None | - | 29 | 0 | Manual | N/A | Compare with |
3500 | None | - | 18 | 0 | Manual* | N/A | Compare with |
1738 | None | - | 77 | 0 | Manual* | N/A | Compare with |
17543 | None | - | 29 | 0 | Manual | N/A | Compare with |
3502 | None | - | 19 | 0 | Manual* | N/A | Compare with |
2002 | None | - | 24 | 0 | Manual* | N/A | Compare with |
17545 | None | - | 26 | 1 | Manual | N/A | Compare with |
3505 | None | - | 18 | 0 | Manual* | N/A | Compare with |
2109 | None | - | 171 | -2 | Manual* | N/A | Compare with |
17547 | None | - | 26 | 1 | Manual | N/A | Compare with |
3923 | None | - | 4 | 0 | Manual | N/A | Compare with |
2172 | None | - | 26 | -1 | Manual* | N/A | Compare with |
17549 | None | - | 15 | -1 | Manual | N/A | Compare with |
3947 | None | - | 127 | -1 | Manual | N/A | Compare with |
2276 | None | - | 363 | -2 | Manual* | N/A | Compare with |
17551 | None | - | 15 | -1 | Manual | N/A | Compare with |
17521 | None | - | 21 | -1 | Manual | N/A | Compare with |
4182 | None | - | 5 | 0 | Manual* | N/A | Compare with |
2671 | None | - | 47 | -3 | Manual | N/A | Compare with |
18619 | None | - | 49 | -3 | Manual | N/A | Compare with |
17523 | None | - | 21 | -1 | Manual | N/A | Compare with |
4578 | None | - | 161 | -8 | Manual* | N/A | Compare with |
2694 | None | - | 77 | -3 | Manual | N/A | Compare with |
18621 | None | - | 49 | -3 | Manual* | N/A | Compare with |
17525 | None | - | 18 | 0 | Manual | N/A | Compare with |
4580 | None | - | 161 | -8 | Manual* | N/A | Compare with |
2747 | None | - | 20 | 0 | Manual* | N/A | Compare with |
18623 | None | - | 139 | -3 | Manual | N/A | Compare with |
17527 | None | - | 18 | 0 | Manual | N/A | Compare with |
4582 | None | - | 161 | -8 | Manual* | N/A | Compare with |
7283 | None | - | 87 | 1 | Manual* | N/A | Compare with |
4593 | None | - | 161 | -8 | Manual* | N/A | Compare with |
8099 | None | - | 3218 | 0 | Manual* | N/A | Compare with |
4603 | None | - | 113 | 0 | Manual* | N/A | Compare with |
9377 | None | - | 12 | -2 | Manual* | N/A | Compare with |
4908 | None | - | 40 | -4 | Manual* | N/A | Compare with |
9643 | None | - | 103 | 1 | Manual | N/A | Compare with |
5031 | None | - | 78 | 0 | Manual* | N/A | Compare with |
17146 | None | - | 33 | 1 | Manual | N/A | Compare with |
5100 | None | - | 58 | -6 | Manual* | N/A | Compare with |
17148 | None | - | 33 | 1 | Manual | N/A | Compare with |
5182 | None | - | 110 | -8 | Manual* | N/A | Compare with |
17150 | None | - | 16 | -1 | Manual | N/A | Compare with |
5639 | None | - | 127 | 0 | 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.