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 Typeheteromolecule
Residue Name (RNME)DMSO
FormulaNone
IUPAC InChI Key
None
IUPAC InChI
None
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NULL
Number of atoms10
Net Charge0
Forcefieldmultiple
Molecule ID1651
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 Date2010-07-30 14:15:19
Literature ReferenceLink

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 
17458 None - 28 0 Manual N/A Compare with
2749 None - 14 0 Manual* N/A Compare with
17166 None - 27 0 Manual N/A Compare with
215 None - 19 0 Manual* N/A Compare with
17490 None - 22 0 Manual N/A Compare with
17343 None - 23 -2 Manual N/A Compare with
17198 None - 26 1 Manual N/A Compare with
1668 None - 27 0 Manual* N/A Compare with
17375 None - 30 -1 Manual N/A Compare with
166 None - 17 0 Manual* N/A Compare with
17466 None - 31 0 Manual N/A Compare with
3411 None - 18 0 Manual* N/A Compare with
17174 None - 25 0 Manual N/A Compare with
569 None - 8 0 Manual* N/A Compare with
17498 None - 25 0 Manual N/A Compare with
17351 None - 15 0 Manual N/A Compare with
17206 None - 18 0 Manual N/A Compare with
1736 None - 80 0 Manual* N/A Compare with
17383 None - 23 0 Manual N/A Compare with
174 None - 19 -1 Manual* N/A Compare with
17474 None - 23 0 Manual N/A Compare with
3501 None - 21 0 Manual* N/A Compare with
17182 None - 23 0 Manual N/A Compare with
577 None - 37 0 Manual* N/A Compare with
17506 None - 29 0 Manual N/A Compare with
17359 None - 30 0 Manual N/A Compare with
17214 None - 29 0 Manual N/A Compare with
2182 None - 41 -4 Manual* N/A Compare with
17391 None - 18 0 Manual N/A Compare with
206 None - 25 1 Manual* N/A Compare with
17482 None - 15 0 Manual N/A Compare with
4013 None - 176 0 Manual* N/A Compare with
17190 None - 44 0 Manual N/A Compare with
1502 None - 106 0 Manual* N/A Compare with
17367 None - 29 0 Manual N/A Compare with
17222 None - 22 0 Manual N/A Compare with
17546 None - 26 1 Manual N/A Compare with
17399 None - 21 0 Manual N/A Compare with
1572 None - 153 0 Manual* N/A Compare with
17254 None - 27 0 Manual N/A Compare with
4592 None - 161 -8 Manual* N/A Compare with
17431 None - 15 0 Manual N/A Compare with
17284 None - 23 0 Manual N/A Compare with
17522 None - 21 -1 Manual N/A Compare with
7284 None - 71 1 Manual* N/A Compare with
1538 None - 161 0 Manual* N/A Compare with
17316 None - 32 0 Manual N/A Compare with
17230 None - 27 0 Manual N/A Compare with
18620 None - 49 -3 Manual N/A Compare with
17407 None - 28 -1 Manual N/A Compare with
1583 None - 125 0 Manual* N/A Compare with
17262 None - 17 0 Manual N/A Compare with
5089 None - 41 1 Manual* N/A Compare with
17439 None - 25 0 Manual N/A Compare with
17292 None - 28 0 Manual N/A Compare with
17530 None - 18 0 Manual N/A Compare with
17147 None - 33 1 Manual N/A Compare with
1553 None - 155 0 Manual* N/A Compare with
17324 None - 18 0 Manual N/A Compare with
17238 None - 16 -1 Manual N/A Compare with
17415 None - 24 1 Manual N/A Compare with
1593 None - 3 0 Manual* N/A Compare with
17270 None - 18 0 Manual N/A Compare with
5797 None - 18 -1 Manual* N/A Compare with
17447 None - 28 0 Manual N/A Compare with
17300 None - 18 0 Manual N/A Compare with
17538 None - 19 -2 Manual N/A Compare with
17155 None - 17 0 Manual N/A Compare with
1562 None - 125 0 Manual* N/A Compare with
17332 None - 17 -2 Manual N/A Compare with
17246 None - 27 -2 Manual N/A Compare with
17423 None - 21 0 Manual N/A Compare with
1604 None - 16 0 Manual* N/A Compare with
17514 None - 26 0 Manual N/A Compare with
6459 None - 16 0 Manual N/A Compare with
17308 None - 23 0 Manual N/A Compare with
17163 None - 23 0 Manual N/A Compare with
212 None - 17 0 Manual* N/A Compare with
17487 None - 21 0 Manual N/A Compare with
17340 None - 18 0 Manual N/A Compare with
17195 None - 28 0 Manual N/A Compare with
1510 None - 161 0 Manual* N/A Compare with
1655 None - 9 0 Manual* N/A Compare with
17372 None - 18 -1 Manual N/A Compare with
163 None - 13 0 Manual* N/A Compare with
17463 None - 22 0 Manual N/A Compare with
3408 None - 24 0 Manual* N/A Compare with
17171 None - 28 0 Manual N/A Compare with
566 None - 12 0 Manual* N/A Compare with
17495 None - 19 0 Manual N/A Compare with
17348 None - 20 -2 Manual N/A Compare with
17203 None - 33 1 Manual N/A Compare with
1731 None - 74 0 Manual* N/A Compare with
17380 None - 28 -1 Manual N/A Compare with
171 None - 14 0 Manual* N/A Compare with
17471 None - 24 0 Manual N/A Compare with
3488 None - 12 0 Manual* N/A Compare with
17179 None - 20 -1 Manual N/A Compare with
574 None - 17 0 Manual* N/A Compare with
17503 None - 32 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)