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 Typesolvent
Residue Name (RNME)CHE
FormulaNone
IUPAC InChI Key
None
IUPAC InChI
None
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NULL
Number of atoms18
Net Charge0
Forcefieldmultiple
Molecule ID1611
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 Date2010-07-22 08:11:00
Literature ReferenceLink

Affiliated Pre-Equilibrated Systems

Author Name Description Link
L.D. Schuler, X. Daura and W.F ... 512 Cyclohexane 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 
17186 None - 15 0 Manual N/A Compare with
17424 None - 21 0 Manual N/A Compare with
619 None - 16 0 Manual* N/A Compare with
17218 None - 31 1 Manual N/A Compare with
17515 None - 26 0 Manual N/A Compare with
2672 None - 39 0 Manual N/A Compare with
17309 None - 25 -1 Manual N/A Compare with
17547 None - 26 1 Manual N/A Compare with
17162 None - 23 0 Manual N/A Compare with
4579 None - 161 -8 Manual* N/A Compare with
17400 None - 21 0 Manual N/A Compare with
214 None - 24 0 Manual* N/A Compare with
17194 None - 28 0 Manual N/A Compare with
17432 None - 15 0 Manual N/A Compare with
1651 None - 10 0 Manual* N/A Compare with
17285 None - 17 0 Manual N/A Compare with
17523 None - 21 -1 Manual N/A Compare with
2921 None - 75 -2 Manual N/A Compare with
17317 None - 24 0 Manual N/A Compare with
165 None - 26 0 Manual* N/A Compare with
18621 None - 49 -3 Manual* N/A Compare with
17170 None - 28 0 Manual N/A Compare with
17408 None - 28 -1 Manual N/A Compare with
568 None - 16 0 Manual* N/A Compare with
17202 None - 33 1 Manual N/A Compare with
17440 None - 25 0 Manual N/A Compare with
1680 None - 30 0 Manual* N/A Compare with
17293 None - 9 -1 Manual N/A Compare with
17531 None - 18 0 Manual N/A Compare with
3487 None - 12 0 Manual* N/A Compare with
17325 None - 25 0 Manual N/A Compare with
173 None - 20 0 Manual* N/A Compare with
17178 None - 20 -1 Manual N/A Compare with
17416 None - 24 1 Manual N/A Compare with
576 None - 26 0 Manual* N/A Compare with
17210 None - 27 -2 Manual N/A Compare with
17448 None - 28 0 Manual N/A Compare with
2018 None - 90 -1 Manual* N/A Compare with
17301 None - 25 0 Manual N/A Compare with
17539 None - 19 -2 Manual N/A Compare with
3587 None - 9 0 Manual* N/A Compare with
17333 None - 30 1 Manual N/A Compare with
205 None - 24 0 Manual* N/A Compare with
5838 None - 43 -1 Manual* N/A Compare with
17365 None - 29 0 Manual N/A Compare with
17159 None - 20 0 Manual N/A Compare with
17456 None - 28 0 Manual N/A Compare with
1566 None - 129 0 Manual* N/A Compare with
17250 None - 23 -2 Manual N/A Compare with
17488 None - 21 0 Manual N/A Compare with
1642 None - 18 0 Manual* N/A Compare with
17341 None - 23 -2 Manual N/A Compare with
6871 None - 108 0 Manual* N/A Compare with
17373 None - 30 -1 Manual N/A Compare with
1524 None - 137 0 Manual* N/A Compare with
17226 None - 20 0 Manual N/A Compare with
17464 None - 22 0 Manual N/A Compare with
1578 None - 144 0 Manual* N/A Compare with
17258 None - 15 -1 Manual N/A Compare with
17496 None - 19 0 Manual N/A Compare with
4604 None - 217 0 Manual* N/A Compare with
17349 None - 15 0 Manual N/A Compare with
9411 None - 17 -2 Manual* N/A Compare with
17381 None - 23 0 Manual N/A Compare with
1548 None - 24 0 Manual* N/A Compare with
17234 None - 26 0 Manual N/A Compare with
17472 None - 24 0 Manual N/A Compare with
1588 None - 125 0 Manual* N/A Compare with
17266 None - 19 0 Manual N/A Compare with
17504 None - 32 0 Manual N/A Compare with
5471 None - 130 -10 Manual* N/A Compare with
17357 None - 30 0 Manual N/A Compare with
17151 None - 16 -1 Manual N/A Compare with
17389 None - 18 0 Manual N/A Compare with
1557 None - 131 0 Manual* N/A Compare with
17242 None - 26 -1 Manual N/A Compare with
17480 None - 27 -1 Manual N/A Compare with
1598 None - 6 0 Manual* N/A Compare with
17274 None - 24 -1 Manual N/A Compare with
17215 None - 29 0 Manual N/A Compare with
17512 None - 27 0 Manual N/A Compare with
2276 None - 363 -2 Manual* N/A Compare with
17306 None - 23 0 Manual N/A Compare with
17544 None - 29 0 Manual N/A Compare with
4182 None - 5 0 Manual* N/A Compare with
17397 None - 21 0 Manual N/A Compare with
211 None - 14 0 Manual* N/A Compare with
17191 None - 44 0 Manual N/A Compare with
17429 None - 15 0 Manual N/A Compare with
1507 None - 138 0 Manual* N/A Compare with
17282 None - 23 0 Manual N/A Compare with
17520 None - 28 0 Manual N/A Compare with
2752 None - 19 0 Manual* N/A Compare with
17314 None - 32 0 Manual N/A Compare with
17552 None - 15 -1 Manual N/A Compare with
17167 None - 27 0 Manual N/A Compare with
17405 None - 28 -1 Manual N/A Compare with
565 None - 9 0 Manual* N/A Compare with
17199 None - 26 1 Manual N/A Compare with
17437 None - 25 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)