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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) | 1000 | 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) | BAN |
Formula | None |
IUPAC InChI Key | None |
IUPAC InChI | None |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NULL |
Number of atoms | 16 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 619 |
Visibility | Public |
Molecule Tags |
Topology Files | Structure Files |
---|---|
GROMOS96 United-Atom MTB GROMOS96 United-Atom Topology | United-Atom PDB (optimised geometry) |
Files |
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United-Atom G96 (optimised geometry) |
Files |
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Check Top Result for GROMOS96 United-Atom Topology |
Force Field Version | 53A5 (IFP53A5.dat) |
Upload Date | 2009-09-28 17:00:02 |
Literature Reference | Link |
Author | Name | Description | Link |
---|---|---|---|
Oostenbrink, Villa, Mark and V ... | 512 butylamine | Rectangular box; 512 molecules | Link |
Compare All Topologies (633)RMSD Matrix (633)
Molid | Formula | Iupac | Atoms | Charge | Curation | Details | Δ Qm Optimized Energy (kJ.mol-1) | Compare |
---|---|---|---|---|---|---|---|---|
4603 | None | - | 113 | 0 | Manual* | N/A | Compare with | |
17348 | None | - | 20 | -2 | Manual | N/A | Compare with | |
9377 | None | - | 12 | -2 | Manual* | N/A | Compare with | |
17380 | None | - | 28 | -1 | Manual | N/A | Compare with | |
1548 | None | - | 24 | 0 | Manual* | N/A | Compare with | |
17233 | None | - | 26 | 0 | Manual | N/A | Compare with | |
17471 | None | - | 24 | 0 | Manual | N/A | Compare with | |
1588 | None | - | 125 | 0 | Manual* | N/A | Compare with | |
17265 | None | - | 19 | 0 | Manual | N/A | Compare with | |
17503 | None | - | 32 | 0 | Manual | N/A | Compare with | |
5182 | None | - | 110 | -8 | Manual* | N/A | Compare with | |
17356 | None | - | 23 | 0 | Manual | N/A | Compare with | |
17150 | None | - | 16 | -1 | Manual | N/A | Compare with | |
17388 | None | - | 20 | -2 | Manual | N/A | Compare with | |
1557 | None | - | 131 | 0 | Manual* | N/A | Compare with | |
17241 | None | - | 26 | -1 | Manual | N/A | Compare with | |
17479 | None | - | 27 | -1 | Manual | N/A | Compare with | |
1598 | None | - | 6 | 0 | Manual* | N/A | Compare with | |
17273 | None | - | 24 | -1 | Manual | N/A | Compare with | |
5814 | None | - | 381 | 1 | Manual* | N/A | Compare with | |
17364 | None | - | 12 | 0 | Manual | N/A | Compare with | |
17158 | None | - | 20 | 0 | Manual | N/A | Compare with | |
17455 | None | - | 28 | 0 | Manual | N/A | Compare with | |
1566 | None | - | 129 | 0 | Manual* | N/A | Compare with | |
17249 | None | - | 23 | -2 | Manual | N/A | Compare with | |
17487 | None | - | 21 | 0 | Manual | N/A | Compare with | |
1611 | None | - | 18 | 0 | Manual* | N/A | Compare with | |
17340 | None | - | 18 | 0 | Manual | N/A | Compare with | |
6870 | None | - | 24 | 0 | Manual* | N/A | Compare with | |
17372 | None | - | 18 | -1 | Manual | N/A | Compare with | |
17225 | None | - | 20 | 0 | Manual | N/A | Compare with | |
17463 | None | - | 22 | 0 | Manual | N/A | Compare with | |
1578 | None | - | 144 | 0 | Manual* | N/A | Compare with | |
17257 | None | - | 15 | -1 | Manual | N/A | Compare with | |
17495 | None | - | 19 | 0 | Manual | N/A | Compare with | |
1668 | None | - | 27 | 0 | Manual* | N/A | Compare with | |
17289 | None | - | 28 | 0 | Manual | N/A | Compare with | |
17527 | None | - | 18 | 0 | Manual | N/A | Compare with | |
3411 | None | - | 18 | 0 | Manual* | N/A | Compare with | |
17321 | None | - | 18 | 0 | Manual | N/A | Compare with | |
169 | None | - | 13 | 0 | Manual* | N/A | Compare with | |
18675 | None | - | 140 | -3 | Manual | N/A | Compare with | |
17174 | None | - | 25 | 0 | Manual | N/A | Compare with | |
17412 | None | - | 18 | 0 | Manual | N/A | Compare with | |
572 | None | - | 17 | 0 | Manual* | N/A | Compare with | |
17206 | None | - | 18 | 0 | Manual | N/A | Compare with | |
17444 | None | - | 28 | 1 | Manual | N/A | Compare with | |
1736 | None | - | 80 | 0 | Manual* | N/A | Compare with | |
17297 | None | - | 18 | 0 | Manual | N/A | Compare with | |
17535 | None | - | 24 | 0 | Manual | N/A | Compare with | |
3501 | None | - | 21 | 0 | Manual* | N/A | Compare with | |
17329 | None | - | 17 | -2 | Manual | N/A | Compare with | |
177 | None | - | 20 | 0 | Manual* | N/A | Compare with | |
17182 | None | - | 23 | 0 | Manual | N/A | Compare with | |
17420 | None | - | 21 | 0 | Manual | N/A | Compare with | |
581 | None | - | 16 | 0 | Manual* | N/A | Compare with | |
17214 | None | - | 29 | 0 | Manual | N/A | Compare with | |
17511 | None | - | 27 | 0 | Manual | N/A | Compare with | |
2182 | None | - | 41 | -4 | Manual* | N/A | Compare with | |
17305 | None | - | 23 | 0 | Manual | N/A | Compare with | |
17543 | None | - | 29 | 0 | Manual | N/A | Compare with | |
4013 | None | - | 176 | 0 | Manual* | N/A | Compare with | |
17396 | None | - | 24 | -1 | Manual | N/A | Compare with | |
210 | None | - | 17 | 0 | Manual* | N/A | Compare with | |
17190 | None | - | 44 | 0 | Manual | N/A | Compare with | |
17428 | None | - | 34 | 1 | Manual | N/A | Compare with | |
1507 | None | - | 138 | 0 | Manual* | N/A | Compare with | |
17281 | None | - | 23 | 0 | Manual | N/A | Compare with | |
17519 | None | - | 28 | 0 | Manual | N/A | Compare with | |
2749 | None | - | 14 | 0 | Manual* | N/A | Compare with | |
17313 | None | - | 32 | 0 | Manual | N/A | Compare with | |
17551 | None | - | 15 | -1 | Manual | N/A | Compare with | |
17166 | None | - | 27 | 0 | Manual | N/A | Compare with | |
17404 | None | - | 16 | -1 | Manual | N/A | Compare with | |
564 | None | - | 6 | 0 | Manual* | N/A | Compare with | |
17198 | None | - | 26 | 1 | Manual | N/A | Compare with | |
17436 | None | - | 21 | -1 | Manual | N/A | Compare with | |
17377 | None | - | 28 | -1 | Manual | N/A | Compare with | |
1539 | None | - | 137 | 0 | Manual* | N/A | Compare with | |
17230 | None | - | 27 | 0 | Manual | N/A | Compare with | |
17468 | None | - | 31 | 0 | Manual | N/A | Compare with | |
1584 | None | - | 137 | 0 | Manual* | N/A | Compare with | |
17262 | None | - | 17 | 0 | Manual | N/A | Compare with | |
17500 | None | - | 25 | 0 | Manual | N/A | Compare with | |
5089 | None | - | 41 | 1 | Manual* | N/A | Compare with | |
17353 | None | - | 23 | 0 | Manual | N/A | Compare with | |
17147 | None | - | 33 | 1 | Manual | N/A | Compare with | |
17385 | None | - | 20 | -2 | Manual | N/A | Compare with | |
1554 | None | - | 155 | 0 | Manual* | N/A | Compare with | |
17238 | None | - | 16 | -1 | Manual | N/A | Compare with | |
17476 | None | - | 23 | 0 | Manual | N/A | Compare with | |
1594 | None | - | 10 | 0 | Manual* | N/A | Compare with | |
17270 | None | - | 18 | 0 | Manual | N/A | Compare with | |
17508 | None | - | 29 | 0 | Manual | N/A | Compare with | |
5797 | None | - | 18 | -1 | Manual* | N/A | Compare with | |
17361 | None | - | 12 | 0 | Manual | N/A | Compare with | |
17155 | None | - | 17 | 0 | Manual | N/A | Compare with | |
17452 | None | - | 23 | 0 | Manual | N/A | Compare with | |
17393 | None | - | 24 | -1 | Manual | N/A | Compare with | |
1563 | None | - | 137 | 0 | 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.