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)OAPC
FormulaNone
IUPAC InChI Key
None
IUPAC InChI
None
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NULL
Number of atoms147
Net Charge0
Forcefieldmultiple
Molecule ID1571
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 Version54A7 (IFP54A7.dat / 54A7.ifp)
Upload Date2010-07-16 17:46:01
Literature ReferenceLink

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 
2919 None - 52 -1 Manual N/A Compare with
565 None - 9 0 Manual* N/A Compare with
17467 None - 31 0 Manual N/A Compare with
17499 None - 25 0 Manual N/A Compare with
17351 None - 15 0 Manual N/A Compare with
17383 None - 23 0 Manual N/A Compare with
17235 None - 26 0 Manual N/A Compare with
17267 None - 19 0 Manual N/A Compare with
5471 None - 130 -10 Manual* N/A Compare with
17151 None - 16 -1 Manual N/A Compare with
1556 None - 143 0 Manual* N/A Compare with
17541 None - 29 0 Manual N/A Compare with
1598 None - 6 0 Manual* N/A Compare with
17425 None - 34 1 Manual N/A Compare with
17309 None - 25 -1 Manual N/A Compare with
17193 None - 28 0 Manual N/A Compare with
214 None - 24 0 Manual* N/A Compare with
17462 None - 22 0 Manual N/A Compare with
17494 None - 19 0 Manual N/A Compare with
17346 None - 20 -2 Manual N/A Compare with
17378 None - 28 -1 Manual N/A Compare with
17230 None - 27 0 Manual N/A Compare with
17262 None - 17 0 Manual N/A Compare with
5031 None - 78 0 Manual* N/A Compare with
17146 None - 33 1 Manual N/A Compare with
1551 None - 153 0 Manual* N/A Compare with
17536 None - 24 0 Manual N/A Compare with
1591 None - 137 0 Manual* N/A Compare with
17420 None - 21 0 Manual N/A Compare with
17304 None - 25 0 Manual N/A Compare with
17188 None - 15 0 Manual N/A Compare with
2694 None - 77 -3 Manual N/A Compare with
17373 None - 30 -1 Manual N/A Compare with
17225 None - 20 0 Manual N/A Compare with
17257 None - 15 -1 Manual N/A Compare with
4602 None - 113 0 Manual* N/A Compare with
9371 None - 11 -2 Manual* N/A Compare with
1539 None - 137 0 Manual* N/A Compare with
17531 None - 18 0 Manual N/A Compare with
1586 None - 149 0 Manual* N/A Compare with
17415 None - 24 1 Manual N/A Compare with
17447 None - 28 0 Manual N/A Compare with
17299 None - 18 0 Manual N/A Compare with
17331 None - 17 -2 Manual N/A Compare with
17183 None - 23 0 Manual N/A Compare with
17215 None - 29 0 Manual N/A Compare with
2182 None - 41 -4 Manual* N/A Compare with
4013 None - 176 0 Manual* N/A Compare with
208 None - 23 0 Manual* N/A Compare with
17457 None - 28 0 Manual N/A Compare with
1505 None - 130 0 Manual* N/A Compare with
17489 None - 22 0 Manual N/A Compare with
17341 None - 23 -2 Manual N/A Compare with
4580 None - 161 -8 Manual* N/A Compare with
7281 None - 62 1 Manual* N/A Compare with
1524 None - 137 0 Manual* N/A Compare with
17526 None - 18 0 Manual N/A Compare with
1579 None - 143 0 Manual* N/A Compare with
18660 None - 49 -3 Manual* N/A Compare with
17410 None - 18 0 Manual N/A Compare with
17442 None - 28 1 Manual N/A Compare with
17294 None - 9 -1 Manual N/A Compare with
17326 None - 25 0 Manual N/A Compare with
17178 None - 20 -1 Manual N/A Compare with
17210 None - 27 -2 Manual N/A Compare with
2002 None - 24 0 Manual* N/A Compare with
3505 None - 18 0 Manual* N/A Compare with
203 None - 22 0 Manual* N/A Compare with
17452 None - 23 0 Manual N/A Compare with
583 None - 15 0 Manual* N/A Compare with
17484 None - 15 0 Manual N/A Compare with
17336 None - 30 1 Manual N/A Compare with
17368 None - 29 0 Manual N/A Compare with
17220 None - 31 1 Manual N/A Compare with
17252 None - 23 -2 Manual N/A Compare with
17521 None - 21 -1 Manual N/A Compare with
1572 None - 153 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
1732 None - 73 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
6459 None - 16 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
1677 None - 34 0 Manual* N/A Compare with
3412 None - 18 0 Manual* N/A Compare with
169 None - 13 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)