MD Topology | NMR | X-Ray

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Processing Information

QM Processing Stage

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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

Data

Current Processing StateCompleted
Total Processing TimeNA (hh:mm:ss)

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)PFS
FormulaNone
IUPAC InChI Key
None
IUPAC InChI
None
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NULL
Number of atoms89
Net Charge0
Forcefieldmultiple
Molecule ID6252
Visibility Public
Molecule Tags

Molecular Dynamics (MD) Files

Topology Information

Force Field Version53A6 (IFP53A6.dat / 53A6.ifp)
Upload Date2012-10-12 14:28:27
Literature Reference

Topology History

Other conformers for this molecule (101-200 of 632)

Compare All Topologies (633)RMSD Matrix (633)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
17517 None - 28 0 Manual N/A Compare with
2749 None - 14 0 Manual* N/A Compare with
17249 None - 23 -2 Manual N/A Compare with
17281 None - 23 0 Manual N/A Compare with
17402 None - 16 -1 Manual N/A Compare with
17434 None - 21 -1 Manual N/A Compare with
1539 None - 137 0 Manual* N/A Compare with
17166 None - 27 0 Manual N/A Compare with
1584 None - 137 0 Manual* N/A Compare with
17198 None - 26 1 Manual N/A Compare with
17351 None - 15 0 Manual N/A Compare with
17383 None - 23 0 Manual N/A Compare with
17536 None - 24 0 Manual N/A Compare with
175 None - 19 0 Manual* N/A Compare with
5031 None - 78 0 Manual* N/A Compare with
578 None - 10 0 Manual* N/A Compare with
17147 None - 33 1 Manual N/A Compare with
17300 None - 18 0 Manual N/A Compare with
17332 None - 17 -2 Manual N/A Compare with
17213 None - 29 0 Manual N/A Compare with
17366 None - 29 0 Manual N/A Compare with
17398 None - 21 0 Manual N/A Compare with
17551 None - 15 -1 Manual N/A Compare with
215 None - 19 0 Manual* N/A Compare with
6458 None - 13 0 Manual N/A Compare with
17162 None - 23 0 Manual N/A Compare with
17315 None - 32 0 Manual N/A Compare with
17468 None - 31 0 Manual N/A Compare with
17500 None - 25 0 Manual N/A Compare with
1733 None - 81 0 Manual* N/A Compare with
17232 None - 27 0 Manual N/A Compare with
3500 None - 18 0 Manual* N/A Compare with
17264 None - 17 0 Manual N/A Compare with
17417 None - 21 0 Manual N/A Compare with
17449 None - 23 0 Manual N/A Compare with
1562 None - 125 0 Manual* N/A Compare with
17181 None - 23 0 Manual N/A Compare with
1604 None - 16 0 Manual* N/A Compare with
2745 None - 24 0 Manual* N/A Compare with
17247 None - 27 -2 Manual N/A Compare with
4581 None - 161 -8 Manual* N/A Compare with
17279 None - 24 1 Manual N/A Compare with
17432 None - 15 0 Manual N/A Compare with
1532 None - 149 0 Manual* N/A Compare with
1582 None - 119 0 Manual* N/A Compare with
17196 None - 28 0 Manual N/A Compare with
17349 None - 15 0 Manual N/A Compare with
17381 None - 23 0 Manual N/A Compare with
17534 None - 24 0 Manual N/A Compare with
173 None - 20 0 Manual* N/A Compare with
4908 None - 40 -4 Manual* N/A Compare with
576 None - 26 0 Manual* N/A Compare with
17145 None - 33 1 Manual N/A Compare with
17298 None - 18 0 Manual N/A Compare with
17330 None - 17 -2 Manual N/A Compare with
17483 None - 15 0 Manual N/A Compare with
17515 None - 26 0 Manual N/A Compare with
17396 None - 24 -1 Manual N/A Compare with
17549 None - 15 -1 Manual N/A Compare with
213 None - 27 0 Manual* N/A Compare with
5838 None - 43 -1 Manual* N/A Compare with
1511 None - 131 0 Manual* N/A Compare with
17160 None - 20 0 Manual N/A Compare with
17313 None - 32 0 Manual N/A Compare with
17466 None - 31 0 Manual N/A Compare with
17498 None - 25 0 Manual N/A Compare with
1731 None - 74 0 Manual* N/A Compare with
17230 None - 27 0 Manual N/A Compare with
3488 None - 12 0 Manual* N/A Compare with
17262 None - 17 0 Manual N/A Compare with
17415 None - 24 1 Manual N/A Compare with
17447 None - 28 0 Manual N/A Compare with
1560 None - 123 0 Manual* N/A Compare with
17179 None - 20 -1 Manual N/A Compare with
1602 None - 20 0 Manual* N/A Compare with
17211 None - 27 -2 Manual N/A Compare with
17364 None - 12 0 Manual N/A Compare with
2672 None - 39 0 Manual N/A Compare with
17245 None - 27 -2 Manual N/A Compare with
4579 None - 161 -8 Manual* N/A Compare with
17277 None - 24 1 Manual N/A Compare with
17430 None - 15 0 Manual N/A Compare with
1525 None - 147 0 Manual* N/A Compare with
1579 None - 143 0 Manual* N/A Compare with
17194 None - 28 0 Manual N/A Compare with
17347 None - 20 -2 Manual N/A Compare with
17379 None - 28 -1 Manual N/A Compare with
17532 None - 18 0 Manual N/A Compare with
171 None - 14 0 Manual* N/A Compare with
4603 None - 113 0 Manual* N/A Compare with
574 None - 17 0 Manual* N/A Compare with
9411 None - 17 -2 Manual* N/A Compare with
17296 None - 9 -1 Manual N/A Compare with
17328 None - 25 0 Manual N/A Compare with
17481 None - 15 0 Manual N/A Compare with
17513 None - 26 0 Manual N/A Compare with
17547 None - 26 1 Manual N/A Compare with
211 None - 14 0 Manual* N/A Compare with
5810 None - 156 -12 Manual* N/A Compare with
1507 None - 138 0 Manual* N/A Compare with
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ATB Pipeline Setting

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.

Experimental Solvation Free Energies (0-0 of 0)