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 Typeamino acid building block
Residue Name (RNME)ASP
FormulaNone
IUPAC InChI Key
None
IUPAC InChI
None
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NULL
Number of atoms14
Net Charge-1
Forcefieldmultiple
Molecule ID167
Visibility Public
Molecule Tags

Molecular Dynamics (MD) Files

GROMOS96 Files

Topology Files Structure Files
GROMOS96 United-Atom MTB

Topology Information

Force Field Version53A6 (IFP53A6.dat / 53A6.ifp)
Upload Date2009-08-10 16:57:38
Literature ReferenceLink

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 
1563 None - 137 0 Manual* N/A Compare with
17246 None - 27 -2 Manual N/A Compare with
17484 None - 15 0 Manual N/A Compare with
1605 None - 23 0 Manual* N/A Compare with
17337 None - 18 0 Manual N/A Compare with
6459 None - 16 0 Manual N/A Compare with
17369 None - 18 -1 Manual N/A Compare with
17222 None - 22 0 Manual N/A Compare with
17460 None - 28 0 Manual N/A Compare with
1574 None - 123 0 Manual* N/A Compare with
17254 None - 27 0 Manual N/A Compare with
17492 None - 22 0 Manual N/A Compare with
4592 None - 161 -8 Manual* N/A Compare with
17345 None - 20 -2 Manual N/A Compare with
7284 None - 71 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
17334 None - 30 1 Manual N/A Compare with
207 None - 20 0 Manual* N/A Compare with
17187 None - 15 0 Manual N/A Compare with
17425 None - 34 1 Manual N/A Compare with
1503 None - 118 0 Manual* N/A Compare with
17278 None - 24 1 Manual N/A Compare with
17219 None - 31 1 Manual N/A Compare with
17516 None - 26 0 Manual N/A Compare with
2694 None - 77 -3 Manual N/A Compare with
17310 None - 25 -1 Manual N/A Compare with
17548 None - 26 1 Manual N/A Compare with
17163 None - 23 0 Manual N/A Compare with
17401 None - 16 -1 Manual N/A Compare with
216 None - 13 0 Manual* N/A Compare with
17195 None - 28 0 Manual N/A Compare with
17433 None - 21 -1 Manual N/A Compare with
1655 None - 9 0 Manual* N/A Compare with
17286 None - 17 0 Manual N/A Compare with
17524 None - 21 -1 Manual N/A Compare with
3408 None - 24 0 Manual* N/A Compare with
17318 None - 24 0 Manual N/A Compare with
166 None - 17 0 Manual* N/A Compare with
18622 None - 49 -3 Manual* N/A Compare with
17171 None - 28 0 Manual N/A Compare with
17409 None - 18 0 Manual N/A Compare with
570 None - 11 0 Manual* N/A Compare with
17203 None - 33 1 Manual N/A Compare with
17441 None - 28 1 Manual N/A Compare with
1731 None - 74 0 Manual* N/A Compare with
17294 None - 9 -1 Manual N/A Compare with
17532 None - 18 0 Manual N/A Compare with
3488 None - 12 0 Manual* N/A Compare with
17326 None - 25 0 Manual N/A Compare with
175 None - 19 0 Manual* N/A Compare with
17179 None - 20 -1 Manual N/A Compare with
17417 None - 21 0 Manual N/A Compare with
578 None - 10 0 Manual* N/A Compare with
17211 None - 27 -2 Manual N/A Compare with
17449 None - 23 0 Manual N/A Compare with
2109 None - 171 -2 Manual* N/A Compare with
17302 None - 25 0 Manual N/A Compare with
17540 None - 19 -2 Manual N/A Compare with
3923 None - 4 0 Manual N/A Compare with
17275 None - 24 -1 Manual N/A Compare with
6252 None - 89 0 Manual* N/A Compare with
17366 None - 29 0 Manual N/A Compare with
17160 None - 20 0 Manual N/A Compare with
17457 None - 28 0 Manual N/A Compare with
1570 None - 125 0 Manual* N/A Compare with
17251 None - 23 -2 Manual N/A Compare with
17489 None - 22 0 Manual N/A Compare with
4580 None - 161 -8 Manual* N/A Compare with
1646 None - 3 0 Manual* N/A Compare with
17342 None - 23 -2 Manual N/A Compare with
7281 None - 62 1 Manual* N/A Compare with
17374 None - 30 -1 Manual N/A Compare with
1526 None - 143 0 Manual* N/A Compare with
17227 None - 20 0 Manual N/A Compare with
17465 None - 31 0 Manual N/A Compare with
1581 None - 149 0 Manual* N/A Compare with
17259 None - 15 -1 Manual N/A Compare with
17497 None - 25 0 Manual N/A Compare with
4908 None - 40 -4 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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