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
Tautomer Group IDNone
Visibility Public
Molecule Tags

Molecular Dynamics (MD) Files

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 (401-500 of 633)

The highlighted row is the currently viewed molecule with the following conditions:
Green: the current molecule has the lowest QM energy in the set.
Yellow: the current molecule is within 2 kJ.mol-1 of the minimum energy.
Red: the current molecule is above 2 kJ.mol-1 of the minimum energy.

Compare All Topologies (633)RMSD Matrix (633)

Molid  Formula  Iupac  Atoms > Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
17521 None - 21 -1 Manual N/A Compare with
17400 None - 21 0 Manual N/A Compare with
17397 None - 21 0 Manual N/A Compare with
17485 None - 21 0 Manual N/A Compare with
17435 None - 21 -1 Manual N/A Compare with
17417 None - 21 0 Manual N/A Compare with
17422 None - 21 0 Manual N/A Compare with
17398 None - 21 0 Manual N/A Compare with
17436 None - 21 -1 Manual N/A Compare with
17421 None - 21 0 Manual N/A Compare with
17420 None - 21 0 Manual N/A Compare with
17419 None - 21 0 Manual N/A Compare with
17418 None - 21 0 Manual N/A Compare with
17524 None - 21 -1 Manual N/A Compare with
17347 None - 20 -2 Manual N/A Compare with
17388 None - 20 -2 Manual N/A Compare with
17387 None - 20 -2 Manual N/A Compare with
17386 None - 20 -2 Manual N/A Compare with
17385 None - 20 -2 Manual N/A Compare with
176 None - 20 0 Manual* N/A Compare with
173 None - 20 0 Manual* N/A Compare with
177 None - 20 0 Manual* N/A Compare with
207 None - 20 0 Manual* N/A Compare with
17227 None - 20 0 Manual N/A Compare with
1606 None - 20 0 Manual* N/A Compare with
1602 None - 20 0 Manual* N/A Compare with
17157 None - 20 0 Manual N/A Compare with
17158 None - 20 0 Manual N/A Compare with
17159 None - 20 0 Manual N/A Compare with
17160 None - 20 0 Manual N/A Compare with
17177 None - 20 -1 Manual N/A Compare with
17225 None - 20 0 Manual N/A Compare with
17178 None - 20 -1 Manual N/A Compare with
17180 None - 20 -1 Manual N/A Compare with
575 None - 20 0 Manual* N/A Compare with
1608 None - 20 0 Manual* N/A Compare with
573 None - 20 0 Manual* N/A Compare with
17179 None - 20 -1 Manual N/A Compare with
17228 None - 20 0 Manual N/A Compare with
17226 None - 20 0 Manual N/A Compare with
17348 None - 20 -2 Manual N/A Compare with
17346 None - 20 -2 Manual N/A Compare with
17345 None - 20 -2 Manual N/A Compare with
2747 None - 20 0 Manual* N/A Compare with
17495 None - 19 0 Manual N/A Compare with
17267 None - 19 0 Manual N/A Compare with
17266 None - 19 0 Manual N/A Compare with
17539 None - 19 -2 Manual N/A Compare with
17540 None - 19 -2 Manual N/A Compare with
17496 None - 19 0 Manual N/A Compare with
2752 None - 19 0 Manual* N/A Compare with
3502 None - 19 0 Manual* N/A Compare with
17265 None - 19 0 Manual N/A Compare with
17494 None - 19 0 Manual N/A Compare with
17268 None - 19 0 Manual N/A Compare with
17538 None - 19 -2 Manual N/A Compare with
175 None - 19 0 Manual* N/A Compare with
5796 None - 19 0 Manual* N/A Compare with
215 None - 19 0 Manual* N/A Compare with
17537 None - 19 -2 Manual N/A Compare with
17493 None - 19 0 Manual N/A Compare with
5798 None - 19 0 Manual* N/A Compare with
174 None - 19 -1 Manual* N/A Compare with
5797 None - 18 -1 Manual* N/A Compare with
1611 None - 18 0 Manual* N/A Compare with
17411 None - 18 0 Manual N/A Compare with
17409 None - 18 0 Manual N/A Compare with
5795 None - 18 -1 Manual* N/A Compare with
17412 None - 18 0 Manual N/A Compare with
17410 None - 18 0 Manual N/A Compare with
1642 None - 18 0 Manual* N/A Compare with
17526 None - 18 0 Manual N/A Compare with
17271 None - 18 0 Manual N/A Compare with
17530 None - 18 0 Manual N/A Compare with
17372 None - 18 -1 Manual N/A Compare with
17371 None - 18 -1 Manual N/A Compare with
17370 None - 18 -1 Manual N/A Compare with
17369 None - 18 -1 Manual N/A Compare with
17321 None - 18 0 Manual N/A Compare with
17322 None - 18 0 Manual N/A Compare with
17323 None - 18 0 Manual N/A Compare with
17324 None - 18 0 Manual N/A Compare with
17337 None - 18 0 Manual N/A Compare with
17338 None - 18 0 Manual N/A Compare with
17339 None - 18 0 Manual N/A Compare with
17300 None - 18 0 Manual N/A Compare with
17299 None - 18 0 Manual N/A Compare with
17298 None - 18 0 Manual N/A Compare with
17528 None - 18 0 Manual N/A Compare with
17529 None - 18 0 Manual N/A Compare with
17392 None - 18 0 Manual N/A Compare with
17391 None - 18 0 Manual N/A Compare with
17390 None - 18 0 Manual N/A Compare with
17389 None - 18 0 Manual N/A Compare with
17269 None - 18 0 Manual N/A Compare with
17270 None - 18 0 Manual N/A Compare with
17272 None - 18 0 Manual N/A Compare with
17531 None - 18 0 Manual N/A Compare with
17532 None - 18 0 Manual N/A Compare with
17297 None - 18 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)