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 Typelipid
Residue Name (RNME)ERG
FormulaNone
IUPAC InChI Key
None
IUPAC InChI
None
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NULL
Number of atoms73
Net Charge0
Forcefieldmultiple
Molecule ID1732
Visibility Public
Molecule Tags

Molecular Dynamics (MD) Files

GROMOS96 Files

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

Additional Structure Files

Files
United-Atom G96 (optimised geometry)

Consistency Check of Topology

Files
Check Top Result for GROMOS96 United-Atom Topology

Topology Information

Force Field Version53A6 (IFP53A6.dat / 53A6.ifp)
Upload Date2010-09-14 10:39:03
Literature Reference

Topology History

Other conformers for this molecule (1-100 of 632)

Compare All Topologies (633)RMSD Matrix (633)

Molid  Formula  Iupac > Atoms  Charge  Curation  Details  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
6459 None - 16 0 Manual N/A Compare with
17521 None - 21 -1 Manual N/A Compare with
1571 None - 147 0 Manual* N/A Compare with
18619 None - 49 -3 Manual N/A Compare with
17405 None - 28 -1 Manual N/A Compare with
17437 None - 25 0 Manual N/A Compare with
17289 None - 28 0 Manual N/A Compare with
17321 None - 18 0 Manual N/A Compare with
17173 None - 25 0 Manual N/A Compare with
17205 None - 18 0 Manual N/A Compare with
1731 None - 74 0 Manual* N/A Compare with
3496 None - 15 0 Manual* N/A Compare with
174 None - 19 -1 Manual* N/A Compare with
577 None - 37 0 Manual* N/A Compare with
17479 None - 27 -1 Manual N/A Compare with
17363 None - 12 0 Manual N/A Compare with
17247 None - 27 -2 Manual N/A Compare with
1564 None - 143 0 Manual* N/A Compare with
17548 None - 26 1 Manual N/A Compare with
1606 None - 20 0 Manual* N/A Compare with
17400 None - 21 0 Manual N/A Compare with
17432 None - 15 0 Manual N/A Compare with
17284 None - 23 0 Manual N/A Compare with
17316 None - 32 0 Manual N/A Compare with
17168 None - 27 0 Manual N/A Compare with
17200 None - 26 1 Manual N/A Compare with
1668 None - 27 0 Manual* N/A Compare with
3412 None - 18 0 Manual* N/A Compare with
169 None - 13 0 Manual* N/A Compare with
572 None - 17 0 Manual* N/A Compare with
17474 None - 23 0 Manual N/A Compare with
17506 None - 29 0 Manual N/A Compare with
17358 None - 30 0 Manual N/A Compare with
17390 None - 18 0 Manual N/A Compare with
17242 None - 26 -1 Manual N/A Compare with
17274 None - 24 -1 Manual N/A Compare with
5814 None - 381 1 Manual* N/A Compare with
17158 None - 20 0 Manual N/A Compare with
17516 None - 26 0 Manual N/A Compare with
17427 None - 34 1 Manual N/A Compare with
17279 None - 24 1 Manual N/A Compare with
17311 None - 25 -1 Manual N/A Compare with
17163 None - 23 0 Manual N/A Compare with
17195 None - 28 0 Manual N/A Compare with
1649 None - 5 0 Manual* N/A Compare with
2921 None - 75 -2 Manual N/A Compare with
164 None - 27 1 Manual* N/A Compare with
567 None - 10 0 Manual* N/A Compare with
17469 None - 24 0 Manual N/A Compare with
17501 None - 32 0 Manual N/A Compare with
17353 None - 23 0 Manual N/A Compare with
17385 None - 20 -2 Manual N/A Compare with
17237 None - 16 -1 Manual N/A Compare with
17269 None - 18 0 Manual N/A Compare with
5795 None - 18 -1 Manual* N/A Compare with
17153 None - 17 0 Manual N/A Compare with
17511 None - 27 0 Manual N/A Compare with
1558 None - 137 0 Manual* N/A Compare with
17543 None - 29 0 Manual N/A Compare with
1601 None - 17 0 Manual* N/A Compare with
17395 None - 24 -1 Manual N/A Compare with
17190 None - 44 0 Manual N/A Compare with
2747 None - 20 0 Manual* N/A Compare with
216 None - 13 0 Manual* N/A Compare with
17464 None - 22 0 Manual N/A Compare with
17496 None - 19 0 Manual N/A Compare with
17348 None - 20 -2 Manual N/A Compare with
17380 None - 28 -1 Manual N/A Compare with
17232 None - 27 0 Manual N/A Compare with
17264 None - 17 0 Manual N/A Compare with
5100 None - 58 -6 Manual* N/A Compare with
17148 None - 33 1 Manual N/A Compare with
1553 None - 155 0 Manual* N/A Compare with
17538 None - 19 -2 Manual N/A Compare with
1593 None - 3 0 Manual* N/A Compare with
17422 None - 21 0 Manual N/A Compare with
17306 None - 23 0 Manual N/A Compare with
4213 None - 61 0 Manual N/A Compare with
211 None - 14 0 Manual* N/A Compare with
17459 None - 28 0 Manual N/A Compare with
1507 None - 138 0 Manual* N/A Compare with
17491 None - 22 0 Manual N/A Compare with
17343 None - 23 -2 Manual N/A Compare with
17375 None - 30 -1 Manual N/A Compare with
17227 None - 20 0 Manual N/A Compare with
17259 None - 15 -1 Manual N/A Compare with
4604 None - 217 0 Manual* N/A Compare with
9411 None - 17 -2 Manual* N/A Compare with
1547 None - 24 0 Manual* N/A Compare with
17533 None - 24 0 Manual N/A Compare with
1587 None - 155 0 Manual* N/A Compare with
17417 None - 21 0 Manual N/A Compare with
17449 None - 23 0 Manual N/A Compare with
17301 None - 25 0 Manual N/A Compare with
17333 None - 30 1 Manual N/A Compare with
17185 None - 15 0 Manual N/A Compare with
17217 None - 31 1 Manual N/A Compare with
2280 None - 186 -1 Manual* N/A Compare with
17338 None - 18 0 Manual N/A Compare with
17370 None - 18 -1 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)