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)EEE
FormulaNone
IUPAC InChI Key
None
IUPAC InChI
None
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NULL
Number of atoms14
Net Charge0
Forcefieldmultiple
Molecule ID571
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 Version53A5 (IFP53A5.dat)
Upload Date2009-09-25 21:26:43
Literature ReferenceLink

Affiliated Pre-Equilibrated Systems

Author Name Description Link
Oostenbrink, Villa, Mark and V ... 512 ethyl acetate Rectangular box; 512 molecules Link

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 
1646 None - 3 0 Manual* N/A Compare with
1593 None - 3 0 Manual* N/A Compare with
1596 None - 3 0 Manual* N/A Compare with
3923 None - 4 0 Manual N/A Compare with
1657 None - 5 0 Manual* N/A Compare with
1649 None - 5 0 Manual* N/A Compare with
4182 None - 5 0 Manual* N/A Compare with
1595 None - 5 0 Manual* N/A Compare with
1598 None - 6 0 Manual* N/A Compare with
564 None - 6 0 Manual* N/A Compare with
3485 None - 6 0 Manual* N/A Compare with
1664 None - 8 0 Manual* N/A Compare with
569 None - 8 0 Manual* N/A Compare with
565 None - 9 0 Manual* N/A Compare with
562 None - 9 0 Manual* N/A Compare with
17295 None - 9 -1 Manual N/A Compare with
1655 None - 9 0 Manual* N/A Compare with
3587 None - 9 0 Manual* N/A Compare with
3486 None - 9 0 Manual* N/A Compare with
17296 None - 9 -1 Manual N/A Compare with
17294 None - 9 -1 Manual N/A Compare with
17293 None - 9 -1 Manual N/A Compare with
567 None - 10 0 Manual* N/A Compare with
1594 None - 10 0 Manual* N/A Compare with
1651 None - 10 0 Manual* N/A Compare with
578 None - 10 0 Manual* N/A Compare with
9371 None - 11 -2 Manual* N/A Compare with
570 None - 11 0 Manual* N/A Compare with
17364 None - 12 0 Manual N/A Compare with
580 None - 12 0 Manual* N/A Compare with
3487 None - 12 0 Manual* N/A Compare with
582 None - 12 0 Manual* N/A Compare with
17363 None - 12 0 Manual N/A Compare with
9377 None - 12 -2 Manual* N/A Compare with
566 None - 12 0 Manual* N/A Compare with
17362 None - 12 0 Manual N/A Compare with
3488 None - 12 0 Manual* N/A Compare with
17361 None - 12 0 Manual N/A Compare with
6460 None - 12 0 Manual N/A Compare with
169 None - 13 0 Manual* N/A Compare with
163 None - 13 0 Manual* N/A Compare with
6458 None - 13 0 Manual N/A Compare with
216 None - 13 0 Manual* N/A Compare with
172 None - 14 0 Manual* N/A Compare with
167 None - 14 -1 Manual* N/A Compare with
2749 None - 14 0 Manual* N/A Compare with
170 None - 14 0 Manual* N/A Compare with
171 None - 14 0 Manual* N/A Compare with
211 None - 14 0 Manual* N/A Compare with
17430 None - 15 0 Manual N/A Compare with
17257 None - 15 -1 Manual N/A Compare with
17482 None - 15 0 Manual N/A Compare with
17550 None - 15 -1 Manual N/A Compare with
17350 None - 15 0 Manual N/A Compare with
17552 None - 15 -1 Manual N/A Compare with
17258 None - 15 -1 Manual N/A Compare with
3410 None - 15 0 Manual* N/A Compare with
17185 None - 15 0 Manual N/A Compare with
3504 None - 15 0 Manual* N/A Compare with
17483 None - 15 0 Manual N/A Compare with
3496 None - 15 0 Manual* N/A Compare with
17349 None - 15 0 Manual N/A Compare with
17432 None - 15 0 Manual N/A Compare with
17484 None - 15 0 Manual N/A Compare with
17187 None - 15 0 Manual N/A Compare with
6461 None - 15 0 Manual N/A Compare with
17549 None - 15 -1 Manual N/A Compare with
17481 None - 15 0 Manual N/A Compare with
17429 None - 15 0 Manual N/A Compare with
17259 None - 15 -1 Manual N/A Compare with
17551 None - 15 -1 Manual N/A Compare with
583 None - 15 0 Manual* N/A Compare with
584 None - 15 0 Manual* N/A Compare with
17188 None - 15 0 Manual N/A Compare with
17352 None - 15 0 Manual N/A Compare with
17431 None - 15 0 Manual N/A Compare with
17260 None - 15 -1 Manual N/A Compare with
168 None - 15 0 Manual* N/A Compare with
17351 None - 15 0 Manual N/A Compare with
17186 None - 15 0 Manual N/A Compare with
17401 None - 16 -1 Manual N/A Compare with
17240 None - 16 -1 Manual N/A Compare with
17237 None - 16 -1 Manual N/A Compare with
17149 None - 16 -1 Manual N/A Compare with
6459 None - 16 0 Manual N/A Compare with
17150 None - 16 -1 Manual N/A Compare with
17151 None - 16 -1 Manual N/A Compare with
1604 None - 16 0 Manual* N/A Compare with
17239 None - 16 -1 Manual N/A Compare with
17403 None - 16 -1 Manual N/A Compare with
619 None - 16 0 Manual* N/A Compare with
581 None - 16 0 Manual* N/A Compare with
17402 None - 16 -1 Manual N/A Compare with
17238 None - 16 -1 Manual N/A Compare with
568 None - 16 0 Manual* N/A Compare with
17404 None - 16 -1 Manual N/A Compare with
17152 None - 16 -1 Manual N/A Compare with
17155 None - 17 0 Manual N/A Compare with
17331 None - 17 -2 Manual N/A Compare with
17332 None - 17 -2 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)