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)BAN
FormulaNone
IUPAC InChI Key
None
IUPAC InChI
None
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NULL
Number of atoms16
Net Charge0
Forcefieldmultiple
Molecule ID619
Visibility Public
Molecule Tags

Molecular Dynamics (MD) Files

Topology Information

Force Field Version53A5 (IFP53A5.dat)
Upload Date2009-09-28 17:00:02
Literature ReferenceLink

Affiliated Pre-Equilibrated Systems

Author Name Description Link
Oostenbrink, Villa, Mark and V ... 512 butylamine Rectangular box; 512 molecules Link

Topology History

Other conformers for this molecule (601-633 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 
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
17263 None - 17 0 Manual N/A Compare with
17264 None - 17 0 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
17278 None - 24 1 Manual N/A Compare with
17277 None - 24 1 Manual N/A Compare with
17276 None - 24 -1 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
17290 None - 28 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)