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 
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
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
17328 None - 25 0 Manual N/A Compare with
17180 None - 20 -1 Manual N/A Compare with
17212 None - 27 -2 Manual N/A Compare with
2109 None - 171 -2 Manual* N/A Compare with
3923 None - 4 0 Manual N/A Compare with
205 None - 24 0 Manual* N/A Compare with
17454 None - 28 0 Manual N/A Compare with
619 None - 16 0 Manual* N/A Compare with
17486 None - 21 0 Manual N/A Compare with
17338 None - 18 0 Manual N/A Compare with
17370 None - 18 -1 Manual N/A Compare with
17222 None - 22 0 Manual N/A Compare with
17254 None - 27 0 Manual N/A Compare with
4582 None - 161 -8 Manual* N/A Compare with
7283 None - 87 1 Manual* N/A Compare with
1526 None - 143 0 Manual* N/A Compare with
17528 None - 18 0 Manual N/A Compare with
1581 None - 149 0 Manual* N/A Compare with
21025 None - 209 -4 Manual* N/A Compare with
17412 None - 18 0 Manual N/A Compare with
17444 None - 28 1 Manual N/A Compare with
17296 None - 9 -1 Manual N/A Compare with
1736 None - 80 0 Manual* N/A Compare with
3501 None - 21 0 Manual* N/A Compare with
176 None - 20 0 Manual* N/A Compare with
580 None - 12 0 Manual* N/A Compare with
17481 None - 15 0 Manual N/A Compare with
17365 None - 29 0 Manual N/A Compare with
17249 None - 23 -2 Manual N/A Compare with
6461 None - 15 0 Manual N/A Compare with
17523 None - 21 -1 Manual N/A Compare with
1574 None - 123 0 Manual* N/A Compare with
18621 None - 49 -3 Manual* N/A Compare with
17407 None - 28 -1 Manual N/A Compare with
17439 None - 25 0 Manual N/A Compare with
17291 None - 28 0 Manual N/A Compare with
17323 None - 18 0 Manual N/A Compare with
17175 None - 25 0 Manual N/A Compare with
17207 None - 18 0 Manual N/A Compare with
574 None - 17 0 Manual* N/A Compare with
17476 None - 23 0 Manual N/A Compare with
17508 None - 29 0 Manual N/A Compare with
17360 None - 30 0 Manual N/A Compare with
17392 None - 18 0 Manual N/A Compare with
17244 None - 26 -1 Manual N/A Compare with
17276 None - 24 -1 Manual N/A Compare with
6252 None - 89 0 Manual* N/A Compare with
17160 None - 20 0 Manual N/A Compare with
17518 None - 28 0 Manual N/A Compare with
1566 None - 129 0 Manual* N/A Compare with
17550 None - 15 -1 Manual N/A Compare with
1611 None - 18 0 Manual* N/A Compare with
17402 None - 16 -1 Manual N/A Compare with
17434 None - 21 -1 Manual N/A Compare with
17286 None - 17 0 Manual N/A Compare with
17318 None - 24 0 Manual N/A Compare with
17170 None - 28 0 Manual N/A Compare with
17202 None - 33 1 Manual N/A Compare with
1678 None - 35 0 Manual* N/A Compare with
3486 None - 9 0 Manual* N/A Compare with
171 None - 14 0 Manual* N/A Compare with
17387 None - 20 -2 Manual N/A Compare with
17239 None - 16 -1 Manual N/A Compare with
17271 None - 18 0 Manual N/A Compare with
5797 None - 18 -1 Manual* N/A Compare with
17155 None - 17 0 Manual N/A Compare with
17513 None - 26 0 Manual N/A Compare with
1561 None - 119 0 Manual* N/A Compare with
17545 None - 26 1 Manual N/A Compare with
1603 None - 17 0 Manual* N/A Compare with
17397 None - 21 0 Manual N/A Compare with
17429 None - 15 0 Manual N/A Compare with
17281 None - 23 0 Manual N/A Compare with
17313 None - 32 0 Manual N/A Compare with
17165 None - 27 0 Manual N/A Compare with
17197 None - 26 1 Manual N/A Compare with
1655 None - 9 0 Manual* N/A Compare with
3409 None - 27 0 Manual* N/A Compare with
166 None - 17 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)