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) 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 Typeheteromolecule
Residue Name (RNME)ALG4
FormulaNone
IUPAC InChI Key
None
IUPAC InChI
None
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NULL
Number of atoms161
Net Charge-8
Forcefieldmultiple
Molecule ID4592
Tautomer Group IDNone
Visibility Public
Molecule Tags

Molecular Dynamics (MD) Files

Topology Information

Force Field Version53A6 (IFP53A6.dat / 53A6.ifp)
Upload Date2012-01-05 13:30:53
Literature Reference

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 
1578 None - 144 0 Manual* N/A Compare with
17172 None - 28 0 Manual N/A Compare with
17351 None - 15 0 Manual N/A Compare with
17204 None - 33 1 Manual N/A Compare with
17383 None - 23 0 Manual N/A Compare with
17536 None - 24 0 Manual N/A Compare with
170 None - 14 0 Manual* N/A Compare with
573 None - 20 0 Manual* N/A Compare with
5795 None - 18 -1 Manual* N/A Compare with
17300 None - 18 0 Manual N/A Compare with
17153 None - 17 0 Manual N/A Compare with
17332 None - 17 -2 Manual N/A Compare with
17485 None - 21 0 Manual N/A Compare with
17517 None - 28 0 Manual N/A Compare with
2671 None - 47 -3 Manual N/A Compare with
17249 None - 23 -2 Manual N/A Compare with
4578 None - 161 -8 Manual* N/A Compare with
17281 None - 23 0 Manual N/A Compare with
17402 None - 16 -1 Manual N/A Compare with
17434 None - 21 -1 Manual N/A Compare with
17468 None - 31 0 Manual N/A Compare with
17500 None - 25 0 Manual N/A Compare with
1678 None - 35 0 Manual* N/A Compare with
17232 None - 27 0 Manual N/A Compare with
3485 None - 6 0 Manual* N/A Compare with
17264 None - 17 0 Manual N/A Compare with
17417 None - 21 0 Manual N/A Compare with
17449 None - 23 0 Manual N/A Compare with
1556 None - 143 0 Manual* N/A Compare with
1596 None - 3 0 Manual* N/A Compare with
17187 None - 15 0 Manual N/A Compare with
17366 None - 29 0 Manual N/A Compare with
17219 None - 31 1 Manual N/A Compare with
17398 None - 21 0 Manual N/A Compare with
17519 None - 28 0 Manual N/A Compare with
17551 None - 15 -1 Manual N/A Compare with
210 None - 17 0 Manual* N/A Compare with
1506 None - 134 0 Manual* N/A Compare with
17283 None - 23 0 Manual N/A Compare with
7281 None - 62 1 Manual* N/A Compare with
17315 None - 32 0 Manual N/A Compare with
17170 None - 28 0 Manual N/A Compare with
17349 None - 15 0 Manual N/A Compare with
17202 None - 33 1 Manual N/A Compare with
17381 None - 23 0 Manual N/A Compare with
17534 None - 24 0 Manual N/A Compare with
168 None - 15 0 Manual* N/A Compare with
571 None - 14 0 Manual* N/A Compare with
5471 None - 130 -10 Manual* N/A Compare with
17298 None - 18 0 Manual N/A Compare with
17151 None - 16 -1 Manual N/A Compare with
17330 None - 17 -2 Manual N/A Compare with
17483 None - 15 0 Manual N/A Compare with
17515 None - 26 0 Manual N/A Compare with
2276 None - 363 -2 Manual* N/A Compare with
17247 None - 27 -2 Manual N/A Compare with
4182 None - 5 0 Manual* N/A Compare with
17279 None - 24 1 Manual N/A Compare with
17432 None - 15 0 Manual N/A Compare with
1576 None - 129 0 Manual* N/A Compare with
17498 None - 25 0 Manual N/A Compare with
1668 None - 27 0 Manual* N/A Compare with
17230 None - 27 0 Manual N/A Compare with
3411 None - 18 0 Manual* N/A Compare with
17262 None - 17 0 Manual N/A Compare with
17415 None - 24 1 Manual N/A Compare with
17447 None - 28 0 Manual N/A Compare with
1554 None - 155 0 Manual* N/A Compare with
1594 None - 10 0 Manual* N/A Compare with
17185 None - 15 0 Manual N/A Compare with
17364 None - 12 0 Manual N/A Compare with
17217 None - 31 1 Manual N/A Compare with
17396 None - 24 -1 Manual N/A Compare with
17549 None - 15 -1 Manual N/A Compare with
207 None - 20 0 Manual* N/A Compare with
1503 None - 118 0 Manual* N/A Compare with
6870 None - 24 0 Manual* N/A Compare with
17313 None - 32 0 Manual N/A Compare with
17466 None - 31 0 Manual N/A Compare with
17347 None - 20 -2 Manual N/A Compare with
17200 None - 26 1 Manual N/A Compare with
17379 None - 28 -1 Manual N/A Compare with
17532 None - 18 0 Manual N/A Compare with
166 None - 17 0 Manual* N/A Compare with
569 None - 8 0 Manual* N/A Compare with
5181 None - 56 -6 Manual* N/A Compare with
17296 None - 9 -1 Manual N/A Compare with
17149 None - 16 -1 Manual N/A Compare with
17328 None - 25 0 Manual N/A Compare with
17481 None - 15 0 Manual N/A Compare with
17513 None - 26 0 Manual N/A Compare with
2172 None - 26 -1 Manual* N/A Compare with
17245 None - 27 -2 Manual N/A Compare with
3947 None - 127 -1 Manual N/A Compare with
17277 None - 24 1 Manual N/A Compare with
17430 None - 15 0 Manual N/A Compare with
1572 None - 153 0 Manual* N/A Compare with
17168 None - 27 0 Manual N/A Compare with
1657 None - 5 0 Manual* N/A Compare with
17228 None - 20 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)