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)PSL
FormulaNone
IUPAC InChI Key
None
IUPAC InChI
None
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NULL
Number of atoms113
Net Charge0
Forcefieldmultiple
Molecule ID4602
Visibility Public
Molecule Tags

Molecular Dynamics (MD) Files

Topology Information

Force Field Version53A6 (IFP53A6.dat / 53A6.ifp)
Upload Date2012-01-09 11:19:34
Literature Reference

Topology History

Other conformers for this molecule (1-100 of 633)

The highlighted row is the currently viewed molecule with the following conditions:
Green: the current molecule has the lowest QM energy in the set.
Yellow: the current molecule is within 2 kJ.mol-1 of the minimum energy.
Red: the current molecule is above 2 kJ.mol-1 of the minimum energy.

Compare All Topologies (633)RMSD Matrix (633)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
17365 None - 29 0 Manual N/A Compare with
2671 None - 47 -3 Manual N/A Compare with
17397 None - 21 0 Manual N/A Compare with
4578 None - 161 -8 Manual* N/A Compare with
17550 None - 15 -1 Manual N/A Compare with
17255 None - 27 0 Manual N/A Compare with
17314 None - 32 0 Manual N/A Compare with
1578 None - 144 0 Manual* N/A Compare with
17467 None - 31 0 Manual N/A Compare with
17172 None - 28 0 Manual N/A Compare with
17499 None - 25 0 Manual N/A Compare with
17204 None - 33 1 Manual N/A Compare with
170 None - 14 0 Manual* N/A Compare with
573 None - 20 0 Manual* N/A Compare with
17416 None - 24 1 Manual N/A Compare with
5795 None - 18 -1 Manual* N/A Compare with
17448 None - 28 0 Manual N/A Compare with
17153 None - 17 0 Manual N/A Compare with
17187 None - 15 0 Manual N/A Compare with
17514 None - 26 0 Manual N/A Compare with
17219 None - 31 1 Manual N/A Compare with
210 None - 17 0 Manual* N/A Compare with
1506 None - 134 0 Manual* N/A Compare with
17431 None - 15 0 Manual N/A Compare with
7281 None - 62 1 Manual* N/A Compare with
17348 None - 20 -2 Manual N/A Compare with
1678 None - 35 0 Manual* N/A Compare with
17380 None - 28 -1 Manual N/A Compare with
3485 None - 6 0 Manual* N/A Compare with
17533 None - 24 0 Manual N/A Compare with
17238 None - 16 -1 Manual N/A Compare with
17270 None - 18 0 Manual N/A Compare with
17297 None - 18 0 Manual N/A Compare with
1556 None - 143 0 Manual* N/A Compare with
17329 None - 17 -2 Manual N/A Compare with
1596 None - 3 0 Manual* N/A Compare with
17482 None - 15 0 Manual N/A Compare with
17363 None - 12 0 Manual N/A Compare with
2276 None - 363 -2 Manual* N/A Compare with
17395 None - 24 -1 Manual N/A Compare with
4182 None - 5 0 Manual* N/A Compare with
17548 None - 26 1 Manual N/A Compare with
17253 None - 27 0 Manual N/A Compare with
17312 None - 25 -1 Manual N/A Compare with
1576 None - 129 0 Manual* N/A Compare with
17465 None - 31 0 Manual N/A Compare with
17170 None - 28 0 Manual N/A Compare with
17497 None - 25 0 Manual N/A Compare with
17202 None - 33 1 Manual N/A Compare with
168 None - 15 0 Manual* N/A Compare with
571 None - 14 0 Manual* N/A Compare with
17414 None - 24 1 Manual N/A Compare with
5471 None - 130 -10 Manual* N/A Compare with
17446 None - 28 0 Manual N/A Compare with
17151 None - 16 -1 Manual N/A Compare with
17217 None - 31 1 Manual N/A Compare with
207 None - 20 0 Manual* N/A Compare with
1503 None - 118 0 Manual* N/A Compare with
17429 None - 15 0 Manual N/A Compare with
6870 None - 24 0 Manual* N/A Compare with
17346 None - 20 -2 Manual N/A Compare with
1668 None - 27 0 Manual* N/A Compare with
17378 None - 28 -1 Manual N/A Compare with
3411 None - 18 0 Manual* N/A Compare with
17531 None - 18 0 Manual N/A Compare with
17236 None - 26 0 Manual N/A Compare with
17268 None - 19 0 Manual N/A Compare with
17295 None - 9 -1 Manual N/A Compare with
1554 None - 155 0 Manual* N/A Compare with
17327 None - 25 0 Manual N/A Compare with
1594 None - 10 0 Manual* N/A Compare with
17480 None - 27 -1 Manual N/A Compare with
17185 None - 15 0 Manual N/A Compare with
17512 None - 27 0 Manual N/A Compare with
2172 None - 26 -1 Manual* N/A Compare with
17393 None - 24 -1 Manual N/A Compare with
3947 None - 127 -1 Manual N/A Compare with
17546 None - 26 1 Manual N/A Compare with
17251 None - 23 -2 Manual N/A Compare with
17310 None - 25 -1 Manual N/A Compare with
1572 None - 153 0 Manual* N/A Compare with
17463 None - 22 0 Manual N/A Compare with
17168 None - 27 0 Manual N/A Compare with
17495 None - 19 0 Manual N/A Compare with
17200 None - 26 1 Manual N/A Compare with
166 None - 17 0 Manual* N/A Compare with
569 None - 8 0 Manual* N/A Compare with
17412 None - 18 0 Manual N/A Compare with
5181 None - 56 -6 Manual* N/A Compare with
17444 None - 28 1 Manual N/A Compare with
17149 None - 16 -1 Manual N/A Compare with
17361 None - 12 0 Manual N/A Compare with
205 None - 24 0 Manual* N/A Compare with
619 None - 16 0 Manual* N/A Compare with
17427 None - 34 1 Manual N/A Compare with
6460 None - 12 0 Manual N/A Compare with
17459 None - 28 0 Manual N/A Compare with
17164 None - 23 0 Manual N/A Compare with
17344 None - 23 -2 Manual N/A Compare with
1657 None - 5 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)