MD Topology | NMR | X-Ray

Visualize with JSmol

Processing Information

QM Processing Stage

Click table to toggle details.

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)ETHH
FormulaNone
IUPAC InChI Key
None
IUPAC InChI
None
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NULL
Number of atoms9
Net Charge0
Forcefieldmultiple
Molecule ID565
Visibility Public
Molecule Tags

Molecular Dynamics (MD) Files

Topology Information

Force Field Version53A5 (IFP53A5.dat)
Upload Date2009-09-25 21:11:50
Literature ReferenceLink

Affiliated Pre-Equilibrated Systems

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

Topology History

Other conformers for this molecule (1-100 of 633)

The highlighted row is the currently viewed molecule with the following conditions:
Green: the current molecule has the lowest QM energy in the set.
Yellow: the current molecule is within 2 kJ.mol-1 of the minimum energy.
Red: the current molecule is above 2 kJ.mol-1 of the minimum energy.

Compare All Topologies (633)RMSD Matrix (633)

Molid  Formula  Iupac > Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
2276 None - 363 -2 Manual* N/A Compare with
17430 None - 15 0 Manual N/A Compare with
4182 None - 5 0 Manual* N/A Compare with
17253 None - 27 0 Manual N/A Compare with
17347 None - 20 -2 Manual N/A Compare with
1576 None - 129 0 Manual* N/A Compare with
17379 None - 28 -1 Manual N/A Compare with
17170 None - 28 0 Manual N/A Compare with
17532 None - 18 0 Manual N/A Compare with
17202 None - 33 1 Manual N/A Compare with
168 None - 15 0 Manual* N/A Compare with
17296 None - 9 -1 Manual N/A Compare with
571 None - 14 0 Manual* N/A Compare with
17328 None - 25 0 Manual N/A Compare with
5471 None - 130 -10 Manual* N/A Compare with
17481 None - 15 0 Manual N/A Compare with
17151 None - 16 -1 Manual N/A Compare with
17513 None - 26 0 Manual N/A Compare with
17547 None - 26 1 Manual N/A Compare with
17217 None - 31 1 Manual N/A Compare with
207 None - 20 0 Manual* N/A Compare with
17311 None - 25 -1 Manual N/A Compare with
1503 None - 118 0 Manual* N/A Compare with
17464 None - 22 0 Manual N/A Compare with
6870 None - 24 0 Manual* N/A Compare with
17496 None - 19 0 Manual N/A Compare with
1668 None - 27 0 Manual* N/A Compare with
17413 None - 24 1 Manual N/A Compare with
3411 None - 18 0 Manual* N/A Compare with
17445 None - 28 0 Manual N/A Compare with
17236 None - 26 0 Manual N/A Compare with
17268 None - 19 0 Manual N/A Compare with
1554 None - 155 0 Manual* N/A Compare with
17362 None - 12 0 Manual N/A Compare with
1594 None - 10 0 Manual* N/A Compare with
17394 None - 24 -1 Manual N/A Compare with
17185 None - 15 0 Manual N/A Compare with
2172 None - 26 -1 Manual* N/A Compare with
17428 None - 34 1 Manual N/A Compare with
3947 None - 127 -1 Manual N/A Compare with
17251 None - 23 -2 Manual N/A Compare with
17345 None - 20 -2 Manual N/A Compare with
1572 None - 153 0 Manual* N/A Compare with
17377 None - 28 -1 Manual N/A Compare with
17168 None - 27 0 Manual N/A Compare with
17530 None - 18 0 Manual N/A Compare with
17200 None - 26 1 Manual N/A Compare with
166 None - 17 0 Manual* N/A Compare with
17294 None - 9 -1 Manual N/A Compare with
569 None - 8 0 Manual* N/A Compare with
17326 None - 25 0 Manual N/A Compare with
5181 None - 56 -6 Manual* N/A Compare with
17479 None - 27 -1 Manual N/A Compare with
17149 None - 16 -1 Manual N/A Compare with
17511 None - 27 0 Manual N/A Compare with
205 None - 24 0 Manual* N/A Compare with
17309 None - 25 -1 Manual N/A Compare with
619 None - 16 0 Manual* N/A Compare with
17341 None - 23 -2 Manual N/A Compare with
17462 None - 22 0 Manual N/A Compare with
6460 None - 12 0 Manual N/A Compare with
17494 None - 19 0 Manual N/A Compare with
17164 None - 23 0 Manual N/A Compare with
1657 None - 5 0 Manual* N/A Compare with
17411 None - 18 0 Manual N/A Compare with
3409 None - 27 0 Manual* N/A Compare with
17443 None - 28 1 Manual N/A Compare with
17234 None - 26 0 Manual N/A Compare with
17266 None - 19 0 Manual N/A Compare with
1552 None - 149 0 Manual* N/A Compare with
17360 None - 30 0 Manual N/A Compare with
1591 None - 137 0 Manual* N/A Compare with
17392 None - 18 0 Manual N/A Compare with
17183 None - 23 0 Manual N/A Compare with
17545 None - 26 1 Manual N/A Compare with
17215 None - 29 0 Manual N/A Compare with
3923 None - 4 0 Manual N/A Compare with
17458 None - 28 0 Manual N/A Compare with
17249 None - 23 -2 Manual N/A Compare with
17281 None - 23 0 Manual N/A Compare with
17343 None - 23 -2 Manual N/A Compare with
1570 None - 125 0 Manual* N/A Compare with
17375 None - 30 -1 Manual N/A Compare with
1646 None - 3 0 Manual* N/A Compare with
17166 None - 27 0 Manual N/A Compare with
17528 None - 18 0 Manual N/A Compare with
17198 None - 26 1 Manual N/A Compare with
21025 None - 209 -4 Manual* N/A Compare with
164 None - 27 1 Manual* N/A Compare with
17292 None - 28 0 Manual N/A Compare with
567 None - 10 0 Manual* N/A Compare with
17324 None - 18 0 Manual N/A Compare with
5089 None - 41 1 Manual* N/A Compare with
17477 None - 27 -1 Manual N/A Compare with
17147 None - 33 1 Manual N/A Compare with
17509 None - 27 0 Manual N/A Compare with
2109 None - 171 -2 Manual* N/A Compare with
17426 None - 34 1 Manual N/A Compare with
203 None - 22 0 Manual* N/A Compare with
17307 None - 23 0 Manual N/A Compare with
Previous Page Next Page

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)