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)GRB
FormulaNone
IUPAC InChI Key
None
IUPAC InChI
None
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NULL
Number of atoms186
Net Charge-1
Forcefieldmultiple
Molecule ID2166
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 Date2011-02-01 21:30:46
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  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
1505 None - 130 0 Manual* N/A Compare with
17297 None - 18 0 Manual N/A Compare with
7281 None - 62 1 Manual* N/A Compare with
17329 None - 17 -2 Manual N/A Compare with
17482 None - 15 0 Manual N/A Compare with
17514 None - 26 0 Manual N/A Compare with
1677 None - 34 0 Manual* N/A Compare with
17246 None - 27 -2 Manual N/A Compare with
3485 None - 6 0 Manual* N/A Compare with
17278 None - 24 1 Manual N/A Compare with
17431 None - 15 0 Manual N/A Compare with
1555 None - 167 0 Manual* N/A Compare with
17195 None - 28 0 Manual N/A Compare with
1595 None - 5 0 Manual* N/A Compare with
17348 None - 20 -2 Manual N/A Compare with
17380 None - 28 -1 Manual N/A Compare with
17533 None - 24 0 Manual N/A Compare with
208 None - 23 0 Manual* N/A Compare with
17446 None - 28 0 Manual N/A Compare with
17178 None - 20 -1 Manual N/A Compare with
1574 None - 123 0 Manual* N/A Compare with
17210 None - 27 -2 Manual N/A Compare with
17363 None - 12 0 Manual N/A Compare with
17395 None - 24 -1 Manual N/A Compare with
17548 None - 26 1 Manual N/A Compare with
167 None - 14 -1 Manual* N/A Compare with
570 None - 11 0 Manual* N/A Compare with
5471 None - 130 -10 Manual* N/A Compare with
17312 None - 25 -1 Manual N/A Compare with
17151 None - 16 -1 Manual N/A Compare with
17465 None - 31 0 Manual N/A Compare with
17497 None - 25 0 Manual N/A Compare with
17229 None - 27 0 Manual N/A Compare with
2276 None - 363 -2 Manual* N/A Compare with
17261 None - 17 0 Manual N/A Compare with
4182 None - 5 0 Manual* N/A Compare with
17414 None - 24 1 Manual N/A Compare with
17295 None - 9 -1 Manual N/A Compare with
6870 None - 24 0 Manual* N/A Compare with
17327 None - 25 0 Manual N/A Compare with
17480 None - 27 -1 Manual N/A Compare with
17512 None - 27 0 Manual N/A Compare with
1664 None - 8 0 Manual* N/A Compare with
17244 None - 26 -1 Manual N/A Compare with
3411 None - 18 0 Manual* N/A Compare with
17276 None - 24 -1 Manual N/A Compare with
17429 None - 15 0 Manual N/A Compare with
1553 None - 155 0 Manual* N/A Compare with
17193 None - 28 0 Manual N/A Compare with
1593 None - 3 0 Manual* N/A Compare with
17346 None - 20 -2 Manual N/A Compare with
17378 None - 28 -1 Manual N/A Compare with
17531 None - 18 0 Manual N/A Compare with
206 None - 25 1 Manual* N/A Compare with
1502 None - 106 0 Manual* N/A Compare with
17176 None - 25 0 Manual N/A Compare with
1571 None - 147 0 Manual* N/A Compare with
17208 None - 18 0 Manual N/A Compare with
1649 None - 5 0 Manual* N/A Compare with
17361 None - 12 0 Manual N/A Compare with
17393 None - 24 -1 Manual N/A Compare with
17546 None - 26 1 Manual N/A Compare with
165 None - 26 0 Manual* N/A Compare with
568 None - 16 0 Manual* N/A Compare with
5181 None - 56 -6 Manual* N/A Compare with
17310 None - 25 -1 Manual N/A Compare with
17149 None - 16 -1 Manual N/A Compare with
17342 None - 23 -2 Manual N/A Compare with
17463 None - 22 0 Manual N/A Compare with
17495 None - 19 0 Manual N/A Compare with
17227 None - 20 0 Manual N/A Compare with
2172 None - 26 -1 Manual* N/A Compare with
17259 None - 15 -1 Manual N/A Compare with
3947 None - 127 -1 Manual N/A Compare with
17412 None - 18 0 Manual N/A Compare with
17444 None - 28 1 Manual N/A Compare with
17325 None - 25 0 Manual N/A Compare with
17164 None - 23 0 Manual N/A Compare with
17478 None - 27 -1 Manual N/A Compare with
17510 None - 27 0 Manual N/A Compare with
1655 None - 9 0 Manual* N/A Compare with
17242 None - 26 -1 Manual N/A Compare with
3409 None - 27 0 Manual* N/A Compare with
17274 None - 24 -1 Manual N/A Compare with
17427 None - 34 1 Manual N/A Compare with
17459 None - 28 0 Manual N/A Compare with
1551 None - 153 0 Manual* N/A Compare with
17191 None - 44 0 Manual N/A Compare with
1590 None - 147 0 Manual* N/A Compare with
17223 None - 22 0 Manual N/A Compare with
17344 None - 23 -2 Manual N/A Compare with
17376 None - 30 -1 Manual N/A Compare with
17529 None - 18 0 Manual N/A Compare with
30988 None - 1456 0 Template N/A Compare with
204 None - 22 0 Manual* N/A Compare with
584 None - 15 0 Manual* N/A Compare with
17293 None - 9 -1 Manual N/A Compare with
6460 None - 12 0 Manual N/A Compare with
17174 None - 25 0 Manual N/A Compare with
1567 None - 119 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)