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 Typelipid
Residue Name (RNME)AOPC
FormulaNone
IUPAC InChI Key
None
IUPAC InChI
None
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NULL
Number of atoms147
Net Charge0
Forcefieldmultiple
Molecule ID1525
Visibility Public
Molecule Tags

Molecular Dynamics (MD) Files

Topology Information

Force Field Version54A7 (IFP54A7.dat / 54A7.ifp)
Upload Date2010-07-13 15:05:37
Literature ReferenceLink

Topology History

Other conformers for this molecule (201-300 of 632)

Compare All Topologies (633)RMSD Matrix (633)

Molid  Formula  Iupac  Atoms  Charge > Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
203 None - 22 0 Manual* N/A Compare with
177 None - 20 0 Manual* N/A Compare with
176 None - 20 0 Manual* N/A Compare with
175 None - 19 0 Manual* N/A Compare with
17297 None - 18 0 Manual N/A Compare with
173 None - 20 0 Manual* N/A Compare with
172 None - 14 0 Manual* N/A Compare with
171 None - 14 0 Manual* N/A Compare with
169 None - 13 0 Manual* N/A Compare with
168 None - 15 0 Manual* N/A Compare with
166 None - 17 0 Manual* N/A Compare with
210 None - 17 0 Manual* N/A Compare with
211 None - 14 0 Manual* N/A Compare with
212 None - 17 0 Manual* N/A Compare with
574 None - 17 0 Manual* N/A Compare with
573 None - 20 0 Manual* N/A Compare with
572 None - 17 0 Manual* N/A Compare with
571 None - 14 0 Manual* N/A Compare with
570 None - 11 0 Manual* N/A Compare with
569 None - 8 0 Manual* N/A Compare with
568 None - 16 0 Manual* N/A Compare with
567 None - 10 0 Manual* N/A Compare with
565 None - 9 0 Manual* N/A Compare with
564 None - 6 0 Manual* N/A Compare with
562 None - 9 0 Manual* N/A Compare with
216 None - 13 0 Manual* N/A Compare with
215 None - 19 0 Manual* N/A Compare with
214 None - 24 0 Manual* N/A Compare with
213 None - 27 0 Manual* N/A Compare with
165 None - 26 0 Manual* N/A Compare with
3488 None - 12 0 Manual* N/A Compare with
17283 None - 23 0 Manual N/A Compare with
17268 None - 19 0 Manual N/A Compare with
17267 None - 19 0 Manual N/A Compare with
17254 None - 27 0 Manual N/A Compare with
17266 None - 19 0 Manual N/A Compare with
2002 None - 24 0 Manual* N/A Compare with
1731 None - 74 0 Manual* N/A Compare with
1680 None - 30 0 Manual* N/A Compare with
1679 None - 31 0 Manual* N/A Compare with
1678 None - 35 0 Manual* N/A Compare with
1677 None - 34 0 Manual* N/A Compare with
1668 None - 27 0 Manual* N/A Compare with
1664 None - 8 0 Manual* N/A Compare with
1657 None - 5 0 Manual* N/A Compare with
1655 None - 9 0 Manual* N/A Compare with
17255 None - 27 0 Manual N/A Compare with
17272 None - 18 0 Manual N/A Compare with
17253 None - 27 0 Manual N/A Compare with
3487 None - 12 0 Manual* N/A Compare with
3486 None - 9 0 Manual* N/A Compare with
3485 None - 6 0 Manual* N/A Compare with
3412 None - 18 0 Manual* N/A Compare with
3411 None - 18 0 Manual* N/A Compare with
3410 None - 15 0 Manual* N/A Compare with
3409 None - 27 0 Manual* N/A Compare with
3408 None - 24 0 Manual* N/A Compare with
17261 None - 17 0 Manual N/A Compare with
2752 None - 19 0 Manual* N/A Compare with
2749 None - 14 0 Manual* N/A Compare with
2747 None - 20 0 Manual* N/A Compare with
2745 None - 24 0 Manual* N/A Compare with
17284 None - 23 0 Manual N/A Compare with
2672 None - 39 0 Manual N/A Compare with
1651 None - 10 0 Manual* N/A Compare with
1649 None - 5 0 Manual* N/A Compare with
1646 None - 3 0 Manual* N/A Compare with
1586 None - 149 0 Manual* N/A Compare with
1584 None - 137 0 Manual* N/A Compare with
1583 None - 125 0 Manual* N/A Compare with
1582 None - 119 0 Manual* N/A Compare with
1581 None - 149 0 Manual* N/A Compare with
1579 None - 143 0 Manual* N/A Compare with
1578 None - 144 0 Manual* N/A Compare with
1577 None - 138 0 Manual* N/A Compare with
1576 None - 129 0 Manual* N/A Compare with
1574 None - 123 0 Manual* N/A Compare with
1572 None - 153 0 Manual* N/A Compare with
1571 None - 147 0 Manual* N/A Compare with
1570 None - 125 0 Manual* N/A Compare with
1567 None - 119 0 Manual* N/A Compare with
1566 None - 129 0 Manual* N/A Compare with
1587 None - 155 0 Manual* N/A Compare with
1588 None - 125 0 Manual* N/A Compare with
1589 None - 131 0 Manual* N/A Compare with
1642 None - 18 0 Manual* N/A Compare with
1608 None - 20 0 Manual* N/A Compare with
1606 None - 20 0 Manual* N/A Compare with
1605 None - 23 0 Manual* N/A Compare with
1604 None - 16 0 Manual* N/A Compare with
1603 None - 17 0 Manual* N/A Compare with
1602 None - 20 0 Manual* N/A Compare with
1601 None - 17 0 Manual* N/A Compare with
1598 None - 6 0 Manual* N/A Compare with
1596 None - 3 0 Manual* N/A Compare with
1595 None - 5 0 Manual* N/A Compare with
1594 None - 10 0 Manual* N/A Compare with
1593 None - 3 0 Manual* N/A Compare with
1591 None - 137 0 Manual* N/A Compare with
1590 None - 147 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)