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 
2747 None - 20 0 Manual* N/A Compare with
17312 None - 25 -1 Manual N/A Compare with
17550 None - 15 -1 Manual N/A Compare with
17165 None - 27 0 Manual N/A Compare with
17403 None - 16 -1 Manual N/A Compare with
562 None - 9 0 Manual* N/A Compare with
17197 None - 26 1 Manual N/A Compare with
17435 None - 21 -1 Manual N/A Compare with
1664 None - 8 0 Manual* N/A Compare with
17288 None - 17 0 Manual N/A Compare with
17526 None - 18 0 Manual N/A Compare with
3410 None - 15 0 Manual* N/A Compare with
17320 None - 24 0 Manual N/A Compare with
168 None - 15 0 Manual* N/A Compare with
18660 None - 49 -3 Manual* N/A Compare with
17173 None - 25 0 Manual N/A Compare with
17411 None - 18 0 Manual N/A Compare with
572 None - 17 0 Manual* N/A Compare with
17205 None - 18 0 Manual N/A Compare with
17443 None - 28 1 Manual N/A Compare with
1733 None - 81 0 Manual* N/A Compare with
17296 None - 9 -1 Manual N/A Compare with
17534 None - 24 0 Manual N/A Compare with
3500 None - 18 0 Manual* N/A Compare with
17328 None - 25 0 Manual N/A Compare with
176 None - 20 0 Manual* N/A Compare with
17181 None - 23 0 Manual N/A Compare with
17419 None - 21 0 Manual N/A Compare with
581 None - 16 0 Manual* N/A Compare with
17213 None - 29 0 Manual N/A Compare with
17510 None - 27 0 Manual N/A Compare with
17451 None - 23 0 Manual N/A Compare with
2172 None - 26 -1 Manual* N/A Compare with
17304 None - 25 0 Manual N/A Compare with
17542 None - 29 0 Manual N/A Compare with
3947 None - 127 -1 Manual N/A Compare with
17395 None - 24 -1 Manual N/A Compare with
208 None - 23 0 Manual* N/A Compare with
17189 None - 44 0 Manual N/A Compare with
17427 None - 34 1 Manual N/A Compare with
1506 None - 134 0 Manual* N/A Compare with
17280 None - 24 1 Manual N/A Compare with
17518 None - 28 0 Manual N/A Compare with
1572 None - 153 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
1538 None - 161 0 Manual* N/A Compare with
17229 None - 27 0 Manual N/A Compare with
17467 None - 31 0 Manual N/A Compare with
1583 None - 125 0 Manual* N/A Compare with
17261 None - 17 0 Manual N/A Compare with
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
1553 None - 155 0 Manual* N/A Compare with
17237 None - 16 -1 Manual N/A Compare with
17475 None - 23 0 Manual N/A Compare with
1593 None - 3 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
1562 None - 125 0 Manual* N/A Compare with
17245 None - 27 -2 Manual N/A Compare with
17483 None - 15 0 Manual N/A Compare with
1604 None - 16 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
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
1651 None - 10 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
17202 None - 33 1 Manual N/A Compare with
17440 None - 25 0 Manual N/A Compare with
1680 None - 30 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
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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)