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 
17148 None - 33 1 Manual N/A Compare with
17386 None - 20 -2 Manual N/A Compare with
1555 None - 167 0 Manual* N/A Compare with
17239 None - 16 -1 Manual N/A Compare with
17477 None - 27 -1 Manual N/A Compare with
1595 None - 5 0 Manual* N/A Compare with
17271 None - 18 0 Manual N/A Compare with
17509 None - 27 0 Manual N/A Compare with
5798 None - 19 0 Manual* N/A Compare with
17362 None - 12 0 Manual N/A Compare with
17156 None - 17 0 Manual N/A Compare with
17453 None - 28 0 Manual N/A Compare with
1564 None - 143 0 Manual* N/A Compare with
17247 None - 27 -2 Manual N/A Compare with
17485 None - 21 0 Manual N/A Compare with
1606 None - 20 0 Manual* N/A Compare with
17338 None - 18 0 Manual N/A Compare with
6460 None - 12 0 Manual N/A Compare with
17370 None - 18 -1 Manual N/A Compare with
17223 None - 22 0 Manual N/A Compare with
17461 None - 22 0 Manual N/A Compare with
1576 None - 129 0 Manual* N/A Compare with
17255 None - 27 0 Manual N/A Compare with
17493 None - 19 0 Manual N/A Compare with
4593 None - 161 -8 Manual* N/A Compare with
17346 None - 20 -2 Manual N/A Compare with
8099 None - 3218 0 Manual* N/A Compare with
17378 None - 28 -1 Manual N/A Compare with
1540 None - 143 0 Manual* N/A Compare with
17231 None - 27 0 Manual N/A Compare with
17469 None - 24 0 Manual N/A Compare with
1586 None - 149 0 Manual* N/A Compare with
17263 None - 17 0 Manual N/A Compare with
17501 None - 32 0 Manual N/A Compare with
5100 None - 58 -6 Manual* N/A Compare with
17354 None - 23 0 Manual N/A Compare with
3496 None - 15 0 Manual* N/A Compare with
17327 None - 25 0 Manual N/A Compare with
175 None - 19 0 Manual* N/A Compare with
17180 None - 20 -1 Manual N/A Compare with
17418 None - 21 0 Manual N/A Compare with
578 None - 10 0 Manual* N/A Compare with
17212 None - 27 -2 Manual N/A Compare with
17450 None - 23 0 Manual N/A Compare with
2166 None - 186 -1 Manual* N/A Compare with
17303 None - 25 0 Manual N/A Compare with
17541 None - 29 0 Manual N/A Compare with
3924 None - 176 0 Manual N/A Compare with
17394 None - 24 -1 Manual N/A Compare with
17335 None - 30 1 Manual N/A Compare with
207 None - 20 0 Manual* N/A Compare with
17188 None - 15 0 Manual N/A Compare with
17426 None - 34 1 Manual N/A Compare with
1505 None - 130 0 Manual* N/A Compare with
17279 None - 24 1 Manual N/A Compare with
17517 None - 28 0 Manual N/A Compare with
2745 None - 24 0 Manual* N/A Compare with
17311 None - 25 -1 Manual N/A Compare with
17549 None - 15 -1 Manual N/A Compare with
17164 None - 23 0 Manual N/A Compare with
17402 None - 16 -1 Manual N/A Compare with
216 None - 13 0 Manual* N/A Compare with
17196 None - 28 0 Manual N/A Compare with
17434 None - 21 -1 Manual N/A Compare with
1657 None - 5 0 Manual* N/A Compare with
17287 None - 17 0 Manual N/A Compare with
17525 None - 18 0 Manual N/A Compare with
3409 None - 27 0 Manual* N/A Compare with
17319 None - 24 0 Manual N/A Compare with
167 None - 14 -1 Manual* N/A Compare with
18623 None - 139 -3 Manual N/A Compare with
17172 None - 28 0 Manual N/A Compare with
17410 None - 18 0 Manual N/A Compare with
570 None - 11 0 Manual* N/A Compare with
17204 None - 33 1 Manual N/A Compare with
17442 None - 28 1 Manual N/A Compare with
1732 None - 73 0 Manual* N/A Compare with
17295 None - 9 -1 Manual N/A Compare with
17533 None - 24 0 Manual N/A Compare with
1591 None - 137 0 Manual* N/A Compare with
17268 None - 19 0 Manual N/A Compare with
17506 None - 29 0 Manual N/A Compare with
5795 None - 18 -1 Manual* N/A Compare with
17359 None - 30 0 Manual N/A Compare with
17153 None - 17 0 Manual N/A Compare with
17391 None - 18 0 Manual N/A Compare with
1561 None - 119 0 Manual* N/A Compare with
17244 None - 26 -1 Manual N/A Compare with
17482 None - 15 0 Manual N/A Compare with
1603 None - 17 0 Manual* N/A Compare with
17276 None - 24 -1 Manual N/A Compare with
6451 None - 27 0 Manual N/A Compare with
17367 None - 29 0 Manual N/A Compare with
17220 None - 31 1 Manual N/A Compare with
17161 None - 23 0 Manual N/A Compare with
17458 None - 28 0 Manual N/A Compare with
1571 None - 147 0 Manual* N/A Compare with
17252 None - 23 -2 Manual N/A Compare with
17490 None - 22 0 Manual N/A Compare with
4581 None - 161 -8 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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