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 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

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 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 (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 
4603 None - 113 0 Manual* N/A Compare with
17348 None - 20 -2 Manual N/A Compare with
9377 None - 12 -2 Manual* N/A Compare with
17380 None - 28 -1 Manual N/A Compare with
1548 None - 24 0 Manual* N/A Compare with
17233 None - 26 0 Manual N/A Compare with
17471 None - 24 0 Manual N/A Compare with
1588 None - 125 0 Manual* N/A Compare with
17265 None - 19 0 Manual N/A Compare with
17503 None - 32 0 Manual N/A Compare with
5182 None - 110 -8 Manual* N/A Compare with
17356 None - 23 0 Manual N/A Compare with
17150 None - 16 -1 Manual N/A Compare with
17388 None - 20 -2 Manual N/A Compare with
1557 None - 131 0 Manual* N/A Compare with
17241 None - 26 -1 Manual N/A Compare with
17479 None - 27 -1 Manual N/A Compare with
1598 None - 6 0 Manual* N/A Compare with
17273 None - 24 -1 Manual N/A Compare with
5814 None - 381 1 Manual* N/A Compare with
17364 None - 12 0 Manual N/A Compare with
17158 None - 20 0 Manual N/A Compare with
17455 None - 28 0 Manual N/A Compare with
1566 None - 129 0 Manual* N/A Compare with
17249 None - 23 -2 Manual N/A Compare with
17487 None - 21 0 Manual N/A Compare with
1611 None - 18 0 Manual* N/A Compare with
17340 None - 18 0 Manual N/A Compare with
6870 None - 24 0 Manual* N/A Compare with
17372 None - 18 -1 Manual N/A Compare with
17225 None - 20 0 Manual N/A Compare with
17463 None - 22 0 Manual N/A Compare with
1578 None - 144 0 Manual* N/A Compare with
17257 None - 15 -1 Manual N/A Compare with
17495 None - 19 0 Manual N/A Compare with
1668 None - 27 0 Manual* N/A Compare with
17289 None - 28 0 Manual N/A Compare with
17527 None - 18 0 Manual N/A Compare with
3411 None - 18 0 Manual* N/A Compare with
17321 None - 18 0 Manual N/A Compare with
169 None - 13 0 Manual* N/A Compare with
18675 None - 140 -3 Manual N/A Compare with
17174 None - 25 0 Manual N/A Compare with
17412 None - 18 0 Manual N/A Compare with
572 None - 17 0 Manual* N/A Compare with
17206 None - 18 0 Manual N/A Compare with
17444 None - 28 1 Manual N/A Compare with
1736 None - 80 0 Manual* N/A Compare with
17297 None - 18 0 Manual N/A Compare with
17535 None - 24 0 Manual N/A Compare with
3501 None - 21 0 Manual* N/A Compare with
17329 None - 17 -2 Manual N/A Compare with
177 None - 20 0 Manual* N/A Compare with
17182 None - 23 0 Manual N/A Compare with
17420 None - 21 0 Manual N/A Compare with
581 None - 16 0 Manual* N/A Compare with
17214 None - 29 0 Manual N/A Compare with
17511 None - 27 0 Manual N/A Compare with
2182 None - 41 -4 Manual* N/A Compare with
17305 None - 23 0 Manual N/A Compare with
17543 None - 29 0 Manual N/A Compare with
4013 None - 176 0 Manual* N/A Compare with
17396 None - 24 -1 Manual N/A Compare with
210 None - 17 0 Manual* N/A Compare with
17190 None - 44 0 Manual N/A Compare with
17428 None - 34 1 Manual N/A Compare with
1507 None - 138 0 Manual* N/A Compare with
17281 None - 23 0 Manual N/A Compare with
17519 None - 28 0 Manual N/A Compare with
2749 None - 14 0 Manual* N/A Compare with
17313 None - 32 0 Manual N/A Compare with
17551 None - 15 -1 Manual N/A Compare with
17166 None - 27 0 Manual N/A Compare with
17404 None - 16 -1 Manual N/A Compare with
564 None - 6 0 Manual* N/A Compare with
17198 None - 26 1 Manual N/A Compare with
17436 None - 21 -1 Manual N/A Compare with
17377 None - 28 -1 Manual N/A Compare with
1539 None - 137 0 Manual* N/A Compare with
17230 None - 27 0 Manual N/A Compare with
17468 None - 31 0 Manual N/A Compare with
1584 None - 137 0 Manual* N/A Compare with
17262 None - 17 0 Manual N/A Compare with
17500 None - 25 0 Manual N/A Compare with
5089 None - 41 1 Manual* N/A Compare with
17353 None - 23 0 Manual N/A Compare with
17147 None - 33 1 Manual N/A Compare with
17385 None - 20 -2 Manual N/A Compare with
1554 None - 155 0 Manual* N/A Compare with
17238 None - 16 -1 Manual N/A Compare with
17476 None - 23 0 Manual N/A Compare with
1594 None - 10 0 Manual* N/A Compare with
17270 None - 18 0 Manual N/A Compare with
17508 None - 29 0 Manual N/A Compare with
5797 None - 18 -1 Manual* N/A Compare with
17361 None - 12 0 Manual N/A Compare with
17155 None - 17 0 Manual N/A Compare with
17452 None - 23 0 Manual N/A Compare with
17393 None - 24 -1 Manual N/A Compare with
1563 None - 137 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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