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) 2000 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)ETL
FormulaNone
IUPAC InChI Key
None
IUPAC InChI
None
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NULL
Number of atoms9
Net Charge0
Forcefieldmultiple
Molecule ID3486
Visibility Public
Molecule Tags

Molecular Dynamics (MD) Files

Topology Information

Force Field Version53A6 (IFP53A6.dat / 53A6.ifp)
Upload Date2011-08-01 11:00:49
Literature ReferenceLink

Affiliated Pre-Equilibrated Systems

Author Name Description Link
Horta, Fuchs, Van Gunsteren an ... 512 ethanol Rectangular box; 512 molecules Link

Topology History

Other conformers for this molecule (101-200 of 632)

Compare All Topologies (633)RMSD Matrix (633)

Molid  Formula  Iupac  Atoms  Charge  Curation > Δ Qm Optimized Energy
(kJ.mol-1
Compare 
17277 None - 24 1 Manual N/A Compare with
17175 None - 25 0 Manual N/A Compare with
17168 None - 27 0 Manual N/A Compare with
17161 None - 23 0 Manual N/A Compare with
17153 None - 17 0 Manual N/A Compare with
17146 None - 33 1 Manual N/A Compare with
17322 None - 18 0 Manual N/A Compare with
17315 None - 32 0 Manual N/A Compare with
17307 None - 23 0 Manual N/A Compare with
17300 None - 18 0 Manual N/A Compare with
17291 None - 28 0 Manual N/A Compare with
17181 None - 23 0 Manual N/A Compare with
17186 None - 15 0 Manual N/A Compare with
17193 None - 28 0 Manual N/A Compare with
17269 None - 18 0 Manual N/A Compare with
17262 None - 17 0 Manual N/A Compare with
17252 None - 23 -2 Manual N/A Compare with
17245 None - 27 -2 Manual N/A Compare with
17237 None - 16 -1 Manual N/A Compare with
17230 None - 27 0 Manual N/A Compare with
17222 None - 22 0 Manual N/A Compare with
17217 None - 31 1 Manual N/A Compare with
17210 None - 27 -2 Manual N/A Compare with
17203 None - 33 1 Manual N/A Compare with
17284 None - 23 0 Manual N/A Compare with
17276 None - 24 -1 Manual N/A Compare with
17228 None - 20 0 Manual N/A Compare with
17201 None - 33 1 Manual N/A Compare with
17173 None - 25 0 Manual N/A Compare with
9643 None - 103 1 Manual N/A Compare with
17298 None - 18 0 Manual N/A Compare with
17259 None - 15 -1 Manual N/A Compare with
17200 None - 26 1 Manual N/A Compare with
6461 None - 15 0 Manual N/A Compare with
17258 None - 15 -1 Manual N/A Compare with
6460 None - 12 0 Manual N/A Compare with
17260 None - 15 -1 Manual N/A Compare with
17283 None - 23 0 Manual N/A Compare with
17299 None - 18 0 Manual N/A Compare with
17261 None - 17 0 Manual N/A Compare with
17244 None - 26 -1 Manual N/A Compare with
17229 None - 27 0 Manual N/A Compare with
17216 None - 29 0 Manual N/A Compare with
17202 None - 33 1 Manual N/A Compare with
17185 None - 15 0 Manual N/A Compare with
17174 None - 25 0 Manual N/A Compare with
17160 None - 20 0 Manual N/A Compare with
17145 None - 33 1 Manual N/A Compare with
17314 None - 32 0 Manual N/A Compare with
6459 None - 16 0 Manual N/A Compare with
17280 None - 24 1 Manual N/A Compare with
17278 None - 24 1 Manual N/A Compare with
17223 None - 22 0 Manual N/A Compare with
17219 None - 31 1 Manual N/A Compare with
17218 None - 31 1 Manual N/A Compare with
17214 None - 29 0 Manual N/A Compare with
17211 None - 27 -2 Manual N/A Compare with
17207 None - 18 0 Manual N/A Compare with
17204 None - 33 1 Manual N/A Compare with
17197 None - 26 1 Manual N/A Compare with
17194 None - 28 0 Manual N/A Compare with
17190 None - 44 0 Manual N/A Compare with
17225 None - 20 0 Manual N/A Compare with
17231 None - 27 0 Manual N/A Compare with
17234 None - 26 0 Manual N/A Compare with
17273 None - 24 -1 Manual N/A Compare with
17270 None - 18 0 Manual N/A Compare with
17266 None - 19 0 Manual N/A Compare with
17263 None - 17 0 Manual N/A Compare with
17256 None - 27 0 Manual N/A Compare with
17253 None - 27 0 Manual N/A Compare with
17249 None - 23 -2 Manual N/A Compare with
17246 None - 27 -2 Manual N/A Compare with
17241 None - 26 -1 Manual N/A Compare with
17238 None - 16 -1 Manual N/A Compare with
17187 None - 15 0 Manual N/A Compare with
17184 None - 23 0 Manual N/A Compare with
17323 None - 18 0 Manual N/A Compare with
17319 None - 24 0 Manual N/A Compare with
17316 None - 32 0 Manual N/A Compare with
17311 None - 25 -1 Manual N/A Compare with
17308 None - 23 0 Manual N/A Compare with
17304 None - 25 0 Manual N/A Compare with
17301 None - 25 0 Manual N/A Compare with
17295 None - 9 -1 Manual N/A Compare with
17292 None - 28 0 Manual N/A Compare with
17288 None - 17 0 Manual N/A Compare with
17326 None - 25 0 Manual N/A Compare with
17147 None - 33 1 Manual N/A Compare with
17150 None - 16 -1 Manual N/A Compare with
17182 None - 23 0 Manual N/A Compare with
17178 None - 20 -1 Manual N/A Compare with
17176 None - 25 0 Manual N/A Compare with
17172 None - 28 0 Manual N/A Compare with
17169 None - 28 0 Manual N/A Compare with
17165 None - 27 0 Manual N/A Compare with
17162 None - 23 0 Manual N/A Compare with
17157 None - 20 0 Manual N/A Compare with
17154 None - 17 0 Manual N/A Compare with
17285 None - 17 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)