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)2M2P
FormulaNone
IUPAC InChI Key
None
IUPAC InChI
None
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NULL
Number of atoms15
Net Charge0
Forcefieldmultiple
Molecule ID3504
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 Date2011-08-01 17:30:40
Literature ReferenceLink

Affiliated Pre-Equilibrated Systems

Author Name Description Link
Horta, Fuchs, Van Gunsteren an ... 512 2-methyl-2-propanol Rectangular box; 512 molecules Link

Topology History

Other conformers for this molecule (201-300 of 632)

Compare All Topologies (633)RMSD Matrix (633)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
4579 None - 161 -8 Manual* N/A Compare with
17480 None - 27 -1 Manual N/A Compare with
17512 None - 27 0 Manual N/A Compare with
17244 None - 26 -1 Manual N/A Compare with
1578 None - 144 0 Manual* N/A Compare with
17276 None - 24 -1 Manual N/A Compare with
17429 None - 15 0 Manual N/A Compare with
170 None - 14 0 Manual* N/A Compare with
573 None - 20 0 Manual* N/A Compare with
17193 None - 28 0 Manual N/A Compare with
17346 None - 20 -2 Manual N/A Compare with
5796 None - 19 0 Manual* N/A Compare with
17378 None - 28 -1 Manual N/A Compare with
17154 None - 17 0 Manual N/A Compare with
17531 None - 18 0 Manual N/A Compare with
210 None - 17 0 Manual* N/A Compare with
17176 None - 25 0 Manual N/A Compare with
1506 None - 134 0 Manual* N/A Compare with
17208 None - 18 0 Manual N/A Compare with
17361 None - 12 0 Manual N/A Compare with
7282 None - 113 0 Manual* N/A Compare with
17393 None - 24 -1 Manual N/A Compare with
17546 None - 26 1 Manual N/A Compare with
1678 None - 35 0 Manual* N/A Compare with
17310 None - 25 -1 Manual N/A Compare with
3485 None - 6 0 Manual* N/A Compare with
17342 None - 23 -2 Manual N/A Compare with
17463 None - 22 0 Manual N/A Compare with
17495 None - 19 0 Manual N/A Compare with
17227 None - 20 0 Manual N/A Compare with
1556 None - 143 0 Manual* N/A Compare with
17259 None - 15 -1 Manual N/A Compare with
1596 None - 3 0 Manual* N/A Compare with
17412 None - 18 0 Manual N/A Compare with
17444 None - 28 1 Manual N/A Compare with
17325 None - 25 0 Manual N/A Compare with
4213 None - 61 0 Manual N/A Compare with
17478 None - 27 -1 Manual N/A Compare with
17510 None - 27 0 Manual N/A Compare with
17242 None - 26 -1 Manual N/A Compare with
1576 None - 129 0 Manual* N/A Compare with
17274 None - 24 -1 Manual N/A Compare with
17427 None - 34 1 Manual N/A Compare with
17459 None - 28 0 Manual N/A Compare with
168 None - 15 0 Manual* N/A Compare with
571 None - 14 0 Manual* N/A Compare with
17191 None - 44 0 Manual N/A Compare with
17223 None - 22 0 Manual N/A Compare with
17344 None - 23 -2 Manual N/A Compare with
5639 None - 127 0 Manual N/A Compare with
17376 None - 30 -1 Manual N/A Compare with
17152 None - 16 -1 Manual N/A Compare with
17529 None - 18 0 Manual N/A Compare with
30988 None - 1456 0 Template N/A Compare with
17293 None - 9 -1 Manual N/A Compare with
2276 None - 363 -2 Manual* N/A Compare with
207 None - 20 0 Manual* N/A Compare with
17174 None - 25 0 Manual N/A Compare with
1503 None - 118 0 Manual* N/A Compare with
17206 None - 18 0 Manual N/A Compare with
17359 None - 30 0 Manual N/A Compare with
6871 None - 108 0 Manual* N/A Compare with
17391 None - 18 0 Manual N/A Compare with
17544 None - 29 0 Manual N/A Compare with
1668 None - 27 0 Manual* N/A Compare with
17308 None - 23 0 Manual N/A Compare with
3411 None - 18 0 Manual* N/A Compare with
17340 None - 18 0 Manual N/A Compare with
17461 None - 22 0 Manual N/A Compare with
17493 None - 19 0 Manual N/A Compare with
17225 None - 20 0 Manual N/A Compare with
1554 None - 155 0 Manual* N/A Compare with
17257 None - 15 -1 Manual N/A Compare with
1594 None - 10 0 Manual* N/A Compare with
17410 None - 18 0 Manual N/A Compare with
17442 None - 28 1 Manual N/A Compare with
17476 None - 23 0 Manual N/A Compare with
17508 None - 29 0 Manual N/A Compare with
17240 None - 16 -1 Manual N/A Compare with
1572 None - 153 0 Manual* N/A Compare with
17272 None - 18 0 Manual N/A Compare with
17425 None - 34 1 Manual N/A Compare with
17457 None - 28 0 Manual N/A Compare with
166 None - 17 0 Manual* N/A Compare with
569 None - 8 0 Manual* N/A Compare with
17189 None - 44 0 Manual N/A Compare with
17221 None - 22 0 Manual N/A Compare with
5182 None - 110 -8 Manual* N/A Compare with
17374 None - 30 -1 Manual N/A Compare with
17150 None - 16 -1 Manual N/A Compare with
17527 None - 18 0 Manual N/A Compare with
18675 None - 140 -3 Manual N/A Compare with
17291 None - 28 0 Manual N/A Compare with
2172 None - 26 -1 Manual* N/A Compare with
17323 None - 18 0 Manual N/A Compare with
4013 None - 176 0 Manual* N/A Compare with
619 None - 16 0 Manual* N/A Compare with
17204 None - 33 1 Manual N/A Compare with
17357 None - 30 0 Manual N/A Compare with
6461 None - 15 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)