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) 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

Data

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

Molecule Information

Molecule Typesugar
Residue Name (RNME)GRC
FormulaNone
IUPAC InChI Key
None
IUPAC InChI
None
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NULL
Number of atoms186
Net Charge-1
Forcefieldmultiple
Molecule ID2280
Visibility Public
Molecule Tags

Molecular Dynamics (MD) Files

GROMOS96 Files

Topology Files Structure Files
GROMOS96 United-Atom MTB
GROMOS96 United-Atom Topology
United-Atom PDB (optimised geometry)

Additional Structure Files

Files
United-Atom G96 (optimised geometry)

Consistency Check of Topology

Files
Check Top Result for GROMOS96 United-Atom Topology

Topology Information

Force Field Version53A6 (IFP53A6.dat / 53A6.ifp)
Upload Date2011-02-22 14:24:32
Literature Reference

Topology History

Other conformers for this molecule (1-100 of 632)

Compare All Topologies (633)RMSD Matrix (633)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
17499 None - 25 0 Manual N/A Compare with
5031 None - 78 0 Manual* N/A Compare with
17352 None - 15 0 Manual N/A Compare with
17146 None - 33 1 Manual N/A Compare with
17384 None - 23 0 Manual N/A Compare with
1552 None - 149 0 Manual* N/A Compare with
17237 None - 16 -1 Manual N/A Compare with
17475 None - 23 0 Manual N/A Compare with
1591 None - 137 0 Manual* N/A Compare with
17269 None - 18 0 Manual N/A Compare with
17507 None - 29 0 Manual N/A Compare with
5796 None - 19 0 Manual* N/A Compare with
17360 None - 30 0 Manual N/A Compare with
17154 None - 17 0 Manual N/A Compare with
17392 None - 18 0 Manual N/A Compare with
1561 None - 119 0 Manual* N/A Compare with
17245 None - 27 -2 Manual N/A Compare with
17483 None - 15 0 Manual N/A Compare with
1603 None - 17 0 Manual* N/A Compare with
17336 None - 30 1 Manual N/A Compare with
17277 None - 24 1 Manual N/A Compare with
6458 None - 13 0 Manual N/A Compare with
17368 None - 29 0 Manual N/A Compare with
17221 None - 22 0 Manual N/A Compare with
17459 None - 28 0 Manual N/A Compare with
1571 None - 147 0 Manual* N/A Compare with
17253 None - 27 0 Manual N/A Compare with
17491 None - 22 0 Manual N/A Compare with
4582 None - 161 -8 Manual* N/A Compare with
17344 None - 23 -2 Manual N/A Compare with
7283 None - 87 1 Manual* N/A Compare with
17376 None - 30 -1 Manual N/A Compare with
1532 None - 149 0 Manual* N/A Compare with
17229 None - 27 0 Manual N/A Compare with
17467 None - 31 0 Manual N/A Compare with
1582 None - 119 0 Manual* N/A Compare with
17261 None - 17 0 Manual N/A Compare with
17202 None - 33 1 Manual N/A Compare with
17440 None - 25 0 Manual N/A Compare with
1679 None - 31 0 Manual* N/A Compare with
17293 None - 9 -1 Manual N/A Compare with
17531 None - 18 0 Manual N/A Compare with
3487 None - 12 0 Manual* N/A Compare with
17325 None - 25 0 Manual N/A Compare with
173 None - 20 0 Manual* N/A Compare with
17178 None - 20 -1 Manual N/A Compare with
17416 None - 24 1 Manual N/A Compare with
576 None - 26 0 Manual* N/A Compare with
17210 None - 27 -2 Manual N/A Compare with
17448 None - 28 0 Manual N/A Compare with
2002 None - 24 0 Manual* N/A Compare with
17301 None - 25 0 Manual N/A Compare with
17539 None - 19 -2 Manual N/A Compare with
3587 None - 9 0 Manual* N/A Compare with
17333 None - 30 1 Manual N/A Compare with
205 None - 24 0 Manual* N/A Compare with
17186 None - 15 0 Manual N/A Compare with
17424 None - 21 0 Manual N/A Compare with
619 None - 16 0 Manual* N/A Compare with
17218 None - 31 1 Manual N/A Compare with
17515 None - 26 0 Manual N/A Compare with
2672 None - 39 0 Manual N/A Compare with
17309 None - 25 -1 Manual N/A Compare with
17547 None - 26 1 Manual N/A Compare with
17162 None - 23 0 Manual N/A Compare with
4579 None - 161 -8 Manual* N/A Compare with
17400 None - 21 0 Manual N/A Compare with
214 None - 24 0 Manual* N/A Compare with
17194 None - 28 0 Manual N/A Compare with
17432 None - 15 0 Manual N/A Compare with
1649 None - 5 0 Manual* N/A Compare with
17285 None - 17 0 Manual N/A Compare with
17523 None - 21 -1 Manual N/A Compare with
2921 None - 75 -2 Manual N/A Compare with
17317 None - 24 0 Manual N/A Compare with
165 None - 26 0 Manual* N/A Compare with
18621 None - 49 -3 Manual* N/A Compare with
17170 None - 28 0 Manual N/A Compare with
17408 None - 28 -1 Manual N/A Compare with
568 None - 16 0 Manual* N/A Compare with
9411 None - 17 -2 Manual* N/A Compare with
17381 None - 23 0 Manual N/A Compare with
1548 None - 24 0 Manual* N/A Compare with
17234 None - 26 0 Manual N/A Compare with
17472 None - 24 0 Manual N/A Compare with
1588 None - 125 0 Manual* N/A Compare with
17266 None - 19 0 Manual N/A Compare with
17504 None - 32 0 Manual N/A Compare with
5471 None - 130 -10 Manual* N/A Compare with
17357 None - 30 0 Manual N/A Compare with
17151 None - 16 -1 Manual N/A Compare with
17389 None - 18 0 Manual N/A Compare with
1557 None - 131 0 Manual* N/A Compare with
17242 None - 26 -1 Manual N/A Compare with
17480 None - 27 -1 Manual N/A Compare with
1598 None - 6 0 Manual* N/A Compare with
17274 None - 24 -1 Manual N/A Compare with
5838 None - 43 -1 Manual* N/A Compare with
17365 None - 29 0 Manual N/A Compare with
17159 None - 20 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)