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)MCH
FormulaNone
IUPAC InChI Key
None
IUPAC InChI
None
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NULL
Number of atoms5
Net Charge0
Forcefieldmultiple
Molecule ID1649
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 Version53A6 (IFP53A6.dat / 53A6.ifp)
Upload Date2010-07-30 12:30:35
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  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
17254 None - 27 0 Manual N/A Compare with
1593 None - 3 0 Manual* N/A Compare with
17407 None - 28 -1 Manual N/A Compare with
17439 None - 25 0 Manual N/A Compare with
206 None - 25 1 Manual* N/A Compare with
17171 None - 28 0 Manual N/A Compare with
1502 None - 106 0 Manual* N/A Compare with
17203 None - 33 1 Manual N/A Compare with
17356 None - 23 0 Manual N/A Compare with
6870 None - 24 0 Manual* N/A Compare with
17388 None - 20 -2 Manual N/A Compare with
17541 None - 29 0 Manual N/A Compare with
1668 None - 27 0 Manual* N/A Compare with
17305 None - 23 0 Manual N/A Compare with
3411 None - 18 0 Manual* N/A Compare with
17337 None - 18 0 Manual N/A Compare with
17490 None - 22 0 Manual N/A Compare with
1553 None - 155 0 Manual* N/A Compare with
18622 None - 49 -3 Manual* N/A Compare with
17288 None - 17 0 Manual N/A Compare with
2172 None - 26 -1 Manual* N/A Compare with
17320 None - 24 0 Manual N/A Compare with
3947 None - 127 -1 Manual N/A Compare with
17473 None - 23 0 Manual N/A Compare with
17505 None - 29 0 Manual N/A Compare with
17237 None - 16 -1 Manual N/A Compare with
1571 None - 147 0 Manual* N/A Compare with
17269 None - 18 0 Manual N/A Compare with
1651 None - 10 0 Manual* N/A Compare with
17422 None - 21 0 Manual N/A Compare with
17454 None - 28 0 Manual N/A Compare with
165 None - 26 0 Manual* N/A Compare with
568 None - 16 0 Manual* N/A Compare with
17186 None - 15 0 Manual N/A Compare with
17218 None - 31 1 Manual N/A Compare with
5181 None - 56 -6 Manual* N/A Compare with
17371 None - 18 -1 Manual N/A Compare with
17149 None - 16 -1 Manual N/A Compare with
17524 None - 21 -1 Manual N/A Compare with
17405 None - 28 -1 Manual N/A Compare with
17437 None - 25 0 Manual N/A Compare with
204 None - 22 0 Manual* N/A Compare with
17169 None - 28 0 Manual N/A Compare with
584 None - 15 0 Manual* N/A Compare with
17201 None - 33 1 Manual N/A Compare with
17354 None - 23 0 Manual N/A Compare with
6460 None - 12 0 Manual N/A Compare with
17386 None - 20 -2 Manual N/A Compare with
17164 None - 23 0 Manual N/A Compare with
17539 None - 19 -2 Manual N/A Compare with
1657 None - 5 0 Manual* N/A Compare with
17303 None - 25 0 Manual N/A Compare with
3409 None - 27 0 Manual* N/A Compare with
17335 None - 30 1 Manual N/A Compare with
17488 None - 21 0 Manual N/A Compare with
1551 None - 153 0 Manual* N/A Compare with
17252 None - 23 -2 Manual N/A Compare with
1590 None - 147 0 Manual* N/A Compare with
17286 None - 17 0 Manual N/A Compare with
2109 None - 171 -2 Manual* N/A Compare with
17318 None - 24 0 Manual N/A Compare with
3923 None - 4 0 Manual N/A Compare with
17471 None - 24 0 Manual N/A Compare with
17503 None - 32 0 Manual N/A Compare with
17235 None - 26 0 Manual N/A Compare with
1567 None - 119 0 Manual* N/A Compare with
17267 None - 19 0 Manual N/A Compare with
1642 None - 18 0 Manual* N/A Compare with
17420 None - 21 0 Manual N/A Compare with
17452 None - 23 0 Manual N/A Compare with
163 None - 13 0 Manual* N/A Compare with
566 None - 12 0 Manual* N/A Compare with
17184 None - 23 0 Manual N/A Compare with
17216 None - 29 0 Manual N/A Compare with
5089 None - 41 1 Manual* N/A Compare with
17369 None - 18 -1 Manual N/A Compare with
17147 None - 33 1 Manual N/A Compare with
17401 None - 16 -1 Manual N/A Compare with
17522 None - 21 -1 Manual N/A Compare with
18620 None - 49 -3 Manual N/A Compare with
17435 None - 21 -1 Manual N/A Compare with
178 None - 21 1 Manual* N/A Compare with
17167 None - 27 0 Manual N/A Compare with
582 None - 12 0 Manual* N/A Compare with
17199 None - 26 1 Manual N/A Compare with
17352 None - 15 0 Manual N/A Compare with
6458 None - 13 0 Manual N/A Compare with
17384 None - 23 0 Manual N/A Compare with
17162 None - 23 0 Manual N/A Compare with
17537 None - 19 -2 Manual N/A Compare with
17301 None - 25 0 Manual N/A Compare with
2921 None - 75 -2 Manual N/A Compare with
17333 None - 30 1 Manual N/A Compare with
17486 None - 21 0 Manual N/A Compare with
17518 None - 28 0 Manual N/A Compare with
1548 None - 24 0 Manual* N/A Compare with
17250 None - 23 -2 Manual N/A Compare with
1588 None - 125 0 Manual* N/A Compare with
17282 None - 23 0 Manual N/A Compare with
17403 None - 16 -1 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)