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) 2000 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)2M2P
FormulaNone
IUPAC InChI Key
None
IUPAC InChI
None
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NULL
Number of atoms15
Net Charge0
Forcefieldmultiple
Molecule ID3504
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 Date2011-08-01 17:30:40
Literature ReferenceLink

Affiliated Pre-Equilibrated Systems

Author Name Description Link
Horta, Fuchs, Van Gunsteren an ... 512 2-methyl-2-propanol Rectangular box; 512 molecules Link

Topology History

Other conformers for this molecule (301-400 of 632)

Compare All Topologies (633)RMSD Matrix (633)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
17389 None - 18 0 Manual N/A Compare with
1668 None - 27 0 Manual* N/A Compare with
17542 None - 29 0 Manual N/A Compare with
3411 None - 18 0 Manual* N/A Compare with
17306 None - 23 0 Manual N/A Compare with
17338 None - 18 0 Manual N/A Compare with
1554 None - 155 0 Manual* N/A Compare with
17491 None - 22 0 Manual N/A Compare with
1594 None - 10 0 Manual* N/A Compare with
17255 None - 27 0 Manual N/A Compare with
207 None - 20 0 Manual* N/A Compare with
17408 None - 28 -1 Manual N/A Compare with
1503 None - 118 0 Manual* N/A Compare with
17440 None - 25 0 Manual N/A Compare with
6871 None - 108 0 Manual* N/A Compare with
17474 None - 23 0 Manual N/A Compare with
1572 None - 153 0 Manual* N/A Compare with
17506 None - 29 0 Manual N/A Compare with
17238 None - 16 -1 Manual N/A Compare with
166 None - 17 0 Manual* N/A Compare with
17270 None - 18 0 Manual N/A Compare with
569 None - 8 0 Manual* N/A Compare with
17423 None - 21 0 Manual N/A Compare with
17455 None - 28 0 Manual N/A Compare with
5182 None - 110 -8 Manual* N/A Compare with
17150 None - 16 -1 Manual N/A Compare with
17187 None - 15 0 Manual N/A Compare with
17219 None - 31 1 Manual N/A Compare with
17372 None - 18 -1 Manual N/A Compare with
17525 None - 18 0 Manual N/A Compare with
2172 None - 26 -1 Manual* N/A Compare with
18623 None - 139 -3 Manual N/A Compare with
4013 None - 176 0 Manual* N/A Compare with
17289 None - 28 0 Manual N/A Compare with
17321 None - 18 0 Manual N/A Compare with
17202 None - 33 1 Manual N/A Compare with
17355 None - 23 0 Manual N/A Compare with
17387 None - 20 -2 Manual N/A Compare with
1657 None - 5 0 Manual* N/A Compare with
17540 None - 19 -2 Manual N/A Compare with
3409 None - 27 0 Manual* N/A Compare with
17304 None - 25 0 Manual N/A Compare with
17336 None - 30 1 Manual N/A Compare with
1552 None - 149 0 Manual* N/A Compare with
17489 None - 22 0 Manual N/A Compare with
1591 None - 137 0 Manual* N/A Compare with
17253 None - 27 0 Manual N/A Compare with
205 None - 24 0 Manual* N/A Compare with
17406 None - 28 -1 Manual N/A Compare with
619 None - 16 0 Manual* N/A Compare with
17438 None - 25 0 Manual N/A Compare with
6461 None - 15 0 Manual N/A Compare with
17165 None - 27 0 Manual N/A Compare with
17170 None - 28 0 Manual N/A Compare with
17504 None - 32 0 Manual N/A Compare with
1646 None - 3 0 Manual* N/A Compare with
17236 None - 26 0 Manual N/A Compare with
164 None - 27 1 Manual* N/A Compare with
17268 None - 19 0 Manual N/A Compare with
567 None - 10 0 Manual* N/A Compare with
17421 None - 21 0 Manual N/A Compare with
17453 None - 28 0 Manual N/A Compare with
5100 None - 58 -6 Manual* N/A Compare with
17148 None - 33 1 Manual N/A Compare with
17185 None - 15 0 Manual N/A Compare with
17217 None - 31 1 Manual N/A Compare with
17370 None - 18 -1 Manual N/A Compare with
17523 None - 21 -1 Manual N/A Compare with
2109 None - 171 -2 Manual* N/A Compare with
18621 None - 49 -3 Manual* N/A Compare with
3924 None - 176 0 Manual N/A Compare with
17287 None - 17 0 Manual N/A Compare with
17319 None - 24 0 Manual N/A Compare with
17472 None - 24 0 Manual N/A Compare with
1570 None - 125 0 Manual* N/A Compare with
17353 None - 23 0 Manual N/A Compare with
17385 None - 20 -2 Manual N/A Compare with
1651 None - 10 0 Manual* N/A Compare with
17538 None - 19 -2 Manual N/A Compare with
2921 None - 75 -2 Manual N/A Compare with
17302 None - 25 0 Manual N/A Compare with
17334 None - 30 1 Manual N/A Compare with
1550 None - 24 0 Manual* N/A Compare with
17487 None - 21 0 Manual N/A Compare with
1589 None - 131 0 Manual* N/A Compare with
17519 None - 28 0 Manual N/A Compare with
17251 None - 23 -2 Manual N/A Compare with
203 None - 22 0 Manual* N/A Compare with
17283 None - 23 0 Manual N/A Compare with
17404 None - 16 -1 Manual N/A Compare with
583 None - 15 0 Manual* N/A Compare with
17436 None - 21 -1 Manual N/A Compare with
6459 None - 16 0 Manual N/A Compare with
17163 None - 23 0 Manual N/A Compare with
17168 None - 27 0 Manual N/A Compare with
17200 None - 26 1 Manual N/A Compare with
17234 None - 26 0 Manual N/A Compare with
17266 None - 19 0 Manual N/A Compare with
565 None - 9 0 Manual* N/A Compare with
17419 None - 21 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)