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 
17428 None - 34 1 Manual N/A Compare with
17280 None - 24 1 Manual N/A Compare with
17312 None - 25 -1 Manual N/A Compare with
17164 None - 23 0 Manual N/A Compare with
17196 None - 28 0 Manual N/A Compare with
1655 None - 9 0 Manual* N/A Compare with
3408 None - 24 0 Manual* N/A Compare with
166 None - 17 0 Manual* N/A Compare with
569 None - 8 0 Manual* N/A Compare with
17470 None - 24 0 Manual N/A Compare with
17502 None - 32 0 Manual N/A Compare with
17354 None - 23 0 Manual N/A Compare with
17386 None - 20 -2 Manual N/A Compare with
17238 None - 16 -1 Manual N/A Compare with
17270 None - 18 0 Manual N/A Compare with
5796 None - 19 0 Manual* N/A Compare with
17154 None - 17 0 Manual N/A Compare with
17512 None - 27 0 Manual N/A Compare with
1561 None - 119 0 Manual* N/A Compare with
17544 None - 29 0 Manual N/A Compare with
1603 None - 17 0 Manual* N/A Compare with
17396 None - 24 -1 Manual N/A Compare with
17191 None - 44 0 Manual N/A Compare with
2749 None - 14 0 Manual* N/A Compare with
564 None - 6 0 Manual* N/A Compare with
17465 None - 31 0 Manual N/A Compare with
17497 None - 25 0 Manual N/A Compare with
17349 None - 15 0 Manual N/A Compare with
17381 None - 23 0 Manual N/A Compare with
17233 None - 26 0 Manual N/A Compare with
17265 None - 19 0 Manual N/A Compare with
5181 None - 56 -6 Manual* N/A Compare with
17149 None - 16 -1 Manual N/A Compare with
1555 None - 167 0 Manual* N/A Compare with
17539 None - 19 -2 Manual N/A Compare with
1595 None - 5 0 Manual* N/A Compare with
17423 None - 21 0 Manual N/A Compare with
17307 None - 23 0 Manual N/A Compare with
4578 None - 161 -8 Manual* N/A Compare with
213 None - 27 0 Manual* N/A Compare with
17460 None - 28 0 Manual N/A Compare with
1511 None - 131 0 Manual* N/A Compare with
17492 None - 22 0 Manual N/A Compare with
17344 None - 23 -2 Manual N/A Compare with
17376 None - 30 -1 Manual N/A Compare with
17228 None - 20 0 Manual N/A Compare with
17260 None - 15 -1 Manual N/A Compare with
4908 None - 40 -4 Manual* N/A Compare with
9643 None - 103 1 Manual N/A Compare with
1550 None - 24 0 Manual* N/A Compare with
17534 None - 24 0 Manual N/A Compare with
1589 None - 131 0 Manual* N/A Compare with
17418 None - 21 0 Manual N/A Compare with
17450 None - 23 0 Manual N/A Compare with
17302 None - 25 0 Manual N/A Compare with
17334 None - 30 1 Manual N/A Compare with
17186 None - 15 0 Manual N/A Compare with
17218 None - 31 1 Manual N/A Compare with
2671 None - 47 -3 Manual N/A Compare with
17339 None - 18 0 Manual N/A Compare with
17371 None - 18 -1 Manual N/A Compare with
17223 None - 22 0 Manual N/A Compare with
17255 None - 27 0 Manual N/A Compare with
4592 None - 161 -8 Manual* N/A Compare with
7284 None - 71 1 Manual* N/A Compare with
1538 None - 161 0 Manual* N/A Compare with
17529 None - 18 0 Manual N/A Compare with
1583 None - 125 0 Manual* N/A Compare with
30988 None - 1456 0 Template N/A Compare with
17413 None - 24 1 Manual N/A Compare with
17445 None - 28 0 Manual N/A Compare with
17297 None - 18 0 Manual N/A Compare with
17329 None - 17 -2 Manual N/A Compare with
17181 None - 23 0 Manual N/A Compare with
17213 None - 29 0 Manual N/A Compare with
2166 None - 186 -1 Manual* N/A Compare with
3924 None - 176 0 Manual N/A Compare with
207 None - 20 0 Manual* N/A Compare with
17455 None - 28 0 Manual N/A Compare with
1503 None - 118 0 Manual* N/A Compare with
17487 None - 21 0 Manual N/A Compare with
17250 None - 23 -2 Manual N/A Compare with
6870 None - 24 0 Manual* N/A Compare with
17524 None - 21 -1 Manual N/A Compare with
1577 None - 138 0 Manual* N/A Compare with
18622 None - 49 -3 Manual* N/A Compare with
17408 None - 28 -1 Manual N/A Compare with
17440 None - 25 0 Manual N/A Compare with
17292 None - 28 0 Manual N/A Compare with
17324 None - 18 0 Manual N/A Compare with
17176 None - 25 0 Manual N/A Compare with
17208 None - 18 0 Manual N/A Compare with
1738 None - 77 0 Manual* N/A Compare with
3502 None - 19 0 Manual* N/A Compare with
178 None - 21 1 Manual* N/A Compare with
582 None - 12 0 Manual* N/A Compare with
17482 None - 15 0 Manual N/A Compare with
17366 None - 29 0 Manual N/A Compare with
17519 None - 28 0 Manual N/A Compare with
1570 None - 125 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)