MD Topology | NMR | X-Ray

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Processing Information

QM Processing Stage

Click table to toggle details.

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) 2000 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)VAL
FormulaNone
IUPAC InChI Key
None
IUPAC InChI
None
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NULL
Number of atoms19
Net Charge0
Forcefieldmultiple
Molecule ID215
Tautomer Group IDNone
Visibility Public
Molecule Tags

Molecular Dynamics (MD) Files

Topology Information

Force Field Version53A6 (IFP53A6.dat / 53A6.ifp)
Upload Date2009-08-13 12:44:25
Literature ReferenceLink

Topology History

Other conformers for this molecule (1-100 of 633)

The highlighted row is the currently viewed molecule with the following conditions:
Green: the current molecule has the lowest QM energy in the set.
Yellow: the current molecule is within 2 kJ.mol-1 of the minimum energy.
Red: the current molecule is above 2 kJ.mol-1 of the minimum energy.

Compare All Topologies (633)RMSD Matrix (633)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
1598 None - 6 0 Manual* N/A Compare with
17188 None - 15 0 Manual N/A Compare with
17220 None - 31 1 Manual N/A Compare with
17404 None - 16 -1 Manual N/A Compare with
211 None - 14 0 Manual* N/A Compare with
17436 None - 21 -1 Manual N/A Compare with
1507 None - 138 0 Manual* N/A Compare with
7282 None - 113 0 Manual* N/A Compare with
17353 None - 23 0 Manual N/A Compare with
17385 None - 20 -2 Manual N/A Compare with
1679 None - 31 0 Manual* N/A Compare with
17538 None - 19 -2 Manual N/A Compare with
3486 None - 9 0 Manual* N/A Compare with
17239 None - 16 -1 Manual N/A Compare with
17271 None - 18 0 Manual N/A Compare with
17302 None - 25 0 Manual N/A Compare with
17334 None - 30 1 Manual N/A Compare with
1557 None - 131 0 Manual* N/A Compare with
17487 None - 21 0 Manual N/A Compare with
17368 None - 29 0 Manual N/A Compare with
17400 None - 21 0 Manual N/A Compare with
17521 None - 21 -1 Manual N/A Compare with
2280 None - 186 -1 Manual* N/A Compare with
18619 None - 49 -3 Manual N/A Compare with
4213 None - 61 0 Manual N/A Compare with
17254 None - 27 0 Manual N/A Compare with
17285 None - 17 0 Manual N/A Compare with
17317 None - 24 0 Manual N/A Compare with
17470 None - 24 0 Manual N/A Compare with
1577 None - 138 0 Manual* N/A Compare with
17502 None - 32 0 Manual N/A Compare with
17171 None - 28 0 Manual N/A Compare with
17203 None - 33 1 Manual N/A Compare with
169 None - 13 0 Manual* N/A Compare with
17419 None - 21 0 Manual N/A Compare with
572 None - 17 0 Manual* N/A Compare with
17451 None - 23 0 Manual N/A Compare with
5639 None - 127 0 Manual N/A Compare with
17152 None - 16 -1 Manual N/A Compare with
17186 None - 15 0 Manual N/A Compare with
17218 None - 31 1 Manual N/A Compare with
17402 None - 16 -1 Manual N/A Compare with
208 None - 23 0 Manual* N/A Compare with
17434 None - 21 -1 Manual N/A Compare with
1505 None - 130 0 Manual* N/A Compare with
6871 None - 108 0 Manual* N/A Compare with
17351 None - 15 0 Manual N/A Compare with
17383 None - 23 0 Manual N/A Compare with
1677 None - 34 0 Manual* N/A Compare with
17536 None - 24 0 Manual N/A Compare with
3412 None - 18 0 Manual* N/A Compare with
17237 None - 16 -1 Manual N/A Compare with
17269 None - 18 0 Manual N/A Compare with
17300 None - 18 0 Manual N/A Compare with
17332 None - 17 -2 Manual N/A Compare with
1555 None - 167 0 Manual* N/A Compare with
17485 None - 21 0 Manual N/A Compare with
1595 None - 5 0 Manual* N/A Compare with
17517 None - 28 0 Manual N/A Compare with
17398 None - 21 0 Manual N/A Compare with
17519 None - 28 0 Manual N/A Compare with
2182 None - 41 -4 Manual* N/A Compare with
17551 None - 15 -1 Manual N/A Compare with
4013 None - 176 0 Manual* N/A Compare with
17252 None - 23 -2 Manual N/A Compare with
17283 None - 23 0 Manual N/A Compare with
17315 None - 32 0 Manual N/A Compare with
17468 None - 31 0 Manual N/A Compare with
1574 None - 123 0 Manual* N/A Compare with
17500 None - 25 0 Manual N/A Compare with
17169 None - 28 0 Manual N/A Compare with
17201 None - 33 1 Manual N/A Compare with
167 None - 14 -1 Manual* N/A Compare with
17417 None - 21 0 Manual N/A Compare with
570 None - 11 0 Manual* N/A Compare with
17449 None - 23 0 Manual N/A Compare with
5182 None - 110 -8 Manual* N/A Compare with
17150 None - 16 -1 Manual N/A Compare with
17366 None - 29 0 Manual N/A Compare with
206 None - 25 1 Manual* N/A Compare with
17432 None - 15 0 Manual N/A Compare with
1502 None - 106 0 Manual* N/A Compare with
6461 None - 15 0 Manual N/A Compare with
17349 None - 15 0 Manual N/A Compare with
17381 None - 23 0 Manual N/A Compare with
1664 None - 8 0 Manual* N/A Compare with
17534 None - 24 0 Manual N/A Compare with
3410 None - 15 0 Manual* N/A Compare with
17235 None - 26 0 Manual N/A Compare with
17267 None - 19 0 Manual N/A Compare with
17298 None - 18 0 Manual N/A Compare with
17330 None - 17 -2 Manual N/A Compare with
1553 None - 155 0 Manual* N/A Compare with
17483 None - 15 0 Manual N/A Compare with
1593 None - 3 0 Manual* N/A Compare with
17515 None - 26 0 Manual N/A Compare with
17184 None - 23 0 Manual N/A Compare with
17216 None - 29 0 Manual N/A Compare with
17549 None - 15 -1 Manual N/A Compare with
3924 None - 176 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)