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)OTL
FormulaNone
IUPAC InChI Key
None
IUPAC InChI
None
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NULL
Number of atoms27
Net Charge0
Forcefieldmultiple
Molecule ID6451
Visibility Public
Molecule Tags

Molecular Dynamics (MD) Files

GROMOS96 Files

Topology Files Structure Files
GROMOS96 United-Atom MTB
United-Atom PDB (optimised geometry)

Topology Information

Force Field Version53A6 (IFP53A6.dat / 53A6.ifp)
Upload Date2012-10-30 01:50:52
Literature Reference

Topology History

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

Compare All Topologies (634)RMSD Matrix (634)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
17192 None - 44 0 Manual N/A Compare with
17430 None - 15 0 Manual N/A Compare with
1511 None - 131 0 Manual* N/A Compare with
1646 None - 3 0 Manual* N/A Compare with
17283 None - 23 0 Manual N/A Compare with
17521 None - 21 -1 Manual N/A Compare with
2919 None - 52 -1 Manual N/A Compare with
17315 None - 32 0 Manual N/A Compare with
164 None - 27 1 Manual* N/A Compare with
18619 None - 49 -3 Manual N/A Compare with
17168 None - 27 0 Manual N/A Compare with
17406 None - 28 -1 Manual N/A Compare with
567 None - 10 0 Manual* N/A Compare with
17200 None - 26 1 Manual N/A Compare with
17438 None - 25 0 Manual N/A Compare with
1678 None - 35 0 Manual* N/A Compare with
17291 None - 28 0 Manual N/A Compare with
17529 None - 18 0 Manual N/A Compare with
3485 None - 6 0 Manual* N/A Compare with
17323 None - 18 0 Manual N/A Compare with
172 None - 14 0 Manual* N/A Compare with
17176 None - 25 0 Manual N/A Compare with
17414 None - 24 1 Manual N/A Compare with
575 None - 20 0 Manual* N/A Compare with
17208 None - 18 0 Manual N/A Compare with
17446 None - 28 0 Manual N/A Compare with
1771 None - 186 -1 Manual* N/A Compare with
17299 None - 18 0 Manual N/A Compare with
17537 None - 19 -2 Manual N/A Compare with
3504 None - 15 0 Manual* N/A Compare with
17331 None - 17 -2 Manual N/A Compare with
204 None - 22 0 Manual* N/A Compare with
17184 None - 23 0 Manual N/A Compare with
17422 None - 21 0 Manual N/A Compare with
584 None - 15 0 Manual* N/A Compare with
17216 None - 29 0 Manual N/A Compare with
17513 None - 26 0 Manual N/A Compare with
2280 None - 186 -1 Manual* N/A Compare with
17307 None - 23 0 Manual N/A Compare with
17545 None - 26 1 Manual N/A Compare with
4213 None - 61 0 Manual N/A Compare with
17398 None - 21 0 Manual N/A Compare with
213 None - 27 0 Manual* N/A Compare with
6461 None - 15 0 Manual N/A Compare with
17371 None - 18 -1 Manual N/A Compare with
17224 None - 22 0 Manual N/A Compare with
17462 None - 22 0 Manual N/A Compare with
1577 None - 138 0 Manual* N/A Compare with
17256 None - 27 0 Manual N/A Compare with
17494 None - 19 0 Manual N/A Compare with
4602 None - 113 0 Manual* N/A Compare with
17347 None - 20 -2 Manual N/A Compare with
9371 None - 11 -2 Manual* N/A Compare with
17379 None - 28 -1 Manual N/A Compare with
1547 None - 24 0 Manual* N/A Compare with
17232 None - 27 0 Manual N/A Compare with
17470 None - 24 0 Manual N/A Compare with
1587 None - 155 0 Manual* N/A Compare with
17264 None - 17 0 Manual N/A Compare with
17502 None - 32 0 Manual N/A Compare with
5181 None - 56 -6 Manual* N/A Compare with
17355 None - 23 0 Manual N/A Compare with
17149 None - 16 -1 Manual N/A Compare with
17387 None - 20 -2 Manual N/A Compare with
1556 None - 143 0 Manual* N/A Compare with
17240 None - 16 -1 Manual N/A Compare with
17478 None - 27 -1 Manual N/A Compare with
1596 None - 3 0 Manual* N/A Compare with
17272 None - 18 0 Manual N/A Compare with
5810 None - 156 -12 Manual* N/A Compare with
17363 None - 12 0 Manual N/A Compare with
17157 None - 20 0 Manual N/A Compare with
17454 None - 28 0 Manual N/A Compare with
1565 None - 113 0 Manual* N/A Compare with
17248 None - 27 -2 Manual N/A Compare with
17486 None - 21 0 Manual N/A Compare with
1608 None - 20 0 Manual* N/A Compare with
17339 None - 18 0 Manual N/A Compare with
17518 None - 28 0 Manual N/A Compare with
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
564 None - 6 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
169 None - 13 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
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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)