MD Topology | NMR | X-Ray

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Processing Information

QM Processing Stage

Click table to toggle details.

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 (301-400 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 
17229 None - 27 0 Manual N/A Compare with
17230 None - 27 0 Manual N/A Compare with
17231 None - 27 0 Manual N/A Compare with
17232 None - 27 0 Manual N/A Compare with
17233 None - 26 0 Manual N/A Compare with
17234 None - 26 0 Manual N/A Compare with
17235 None - 26 0 Manual N/A Compare with
17236 None - 26 0 Manual N/A Compare with
17237 None - 16 -1 Manual N/A Compare with
17238 None - 16 -1 Manual N/A Compare with
17239 None - 16 -1 Manual N/A Compare with
17240 None - 16 -1 Manual N/A Compare with
17241 None - 26 -1 Manual N/A Compare with
17242 None - 26 -1 Manual N/A Compare with
17243 None - 26 -1 Manual N/A Compare with
17244 None - 26 -1 Manual N/A Compare with
17245 None - 27 -2 Manual N/A Compare with
17246 None - 27 -2 Manual N/A Compare with
17247 None - 27 -2 Manual N/A Compare with
17248 None - 27 -2 Manual N/A Compare with
17249 None - 23 -2 Manual N/A Compare with
17250 None - 23 -2 Manual N/A Compare with
17251 None - 23 -2 Manual N/A Compare with
17252 None - 23 -2 Manual N/A Compare with
17253 None - 27 0 Manual N/A Compare with
17254 None - 27 0 Manual N/A Compare with
17255 None - 27 0 Manual N/A Compare with
17256 None - 27 0 Manual N/A Compare with
17257 None - 15 -1 Manual N/A Compare with
17258 None - 15 -1 Manual N/A Compare with
17259 None - 15 -1 Manual N/A Compare with
17260 None - 15 -1 Manual N/A Compare with
17261 None - 17 0 Manual N/A Compare with
17262 None - 17 0 Manual N/A Compare with
17263 None - 17 0 Manual N/A Compare with
17264 None - 17 0 Manual N/A Compare with
17265 None - 19 0 Manual N/A Compare with
17266 None - 19 0 Manual N/A Compare with
17267 None - 19 0 Manual N/A Compare with
17268 None - 19 0 Manual N/A Compare with
17269 None - 18 0 Manual N/A Compare with
17270 None - 18 0 Manual N/A Compare with
17271 None - 18 0 Manual N/A Compare with
17272 None - 18 0 Manual N/A Compare with
17273 None - 24 -1 Manual N/A Compare with
17274 None - 24 -1 Manual N/A Compare with
17275 None - 24 -1 Manual N/A Compare with
17276 None - 24 -1 Manual N/A Compare with
17277 None - 24 1 Manual N/A Compare with
17278 None - 24 1 Manual N/A Compare with
17279 None - 24 1 Manual N/A Compare with
17280 None - 24 1 Manual N/A Compare with
17281 None - 23 0 Manual N/A Compare with
17282 None - 23 0 Manual N/A Compare with
17283 None - 23 0 Manual N/A Compare with
17284 None - 23 0 Manual N/A Compare with
17285 None - 17 0 Manual N/A Compare with
17286 None - 17 0 Manual N/A Compare with
17287 None - 17 0 Manual N/A Compare with
17288 None - 17 0 Manual N/A Compare with
17289 None - 28 0 Manual N/A Compare with
17290 None - 28 0 Manual N/A Compare with
17291 None - 28 0 Manual N/A Compare with
17292 None - 28 0 Manual N/A Compare with
17293 None - 9 -1 Manual N/A Compare with
17294 None - 9 -1 Manual N/A Compare with
17295 None - 9 -1 Manual N/A Compare with
17296 None - 9 -1 Manual N/A Compare with
17297 None - 18 0 Manual N/A Compare with
17298 None - 18 0 Manual N/A Compare with
17299 None - 18 0 Manual N/A Compare with
17300 None - 18 0 Manual N/A Compare with
17301 None - 25 0 Manual N/A Compare with
17302 None - 25 0 Manual N/A Compare with
17303 None - 25 0 Manual N/A Compare with
17304 None - 25 0 Manual N/A Compare with
17305 None - 23 0 Manual N/A Compare with
17306 None - 23 0 Manual N/A Compare with
17307 None - 23 0 Manual N/A Compare with
17308 None - 23 0 Manual N/A Compare with
17309 None - 25 -1 Manual N/A Compare with
17310 None - 25 -1 Manual N/A Compare with
17311 None - 25 -1 Manual N/A Compare with
17312 None - 25 -1 Manual N/A Compare with
17313 None - 32 0 Manual N/A Compare with
17314 None - 32 0 Manual N/A Compare with
17315 None - 32 0 Manual N/A Compare with
17316 None - 32 0 Manual N/A Compare with
17317 None - 24 0 Manual N/A Compare with
17318 None - 24 0 Manual N/A Compare with
17319 None - 24 0 Manual N/A Compare with
17320 None - 24 0 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
17325 None - 25 0 Manual N/A Compare with
17326 None - 25 0 Manual N/A Compare with
17327 None - 25 0 Manual N/A Compare with
17328 None - 25 0 Manual N/A Compare with
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Conditions of Use

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)

Solvent  Experimental Value
(kJ.mol-1)  		Experimental Uncertainty
(kJ.mol-1)  		Doi >
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