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)ABZ
FormulaNone
IUPAC InChI Key
None
IUPAC InChI
None
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NULL
Number of atoms17
Net Charge0
Forcefieldmultiple
Molecule ID1603
Tautomer Group IDNone
Visibility Public
Molecule Tags

Molecular Dynamics (MD) Files

Topology Information

Force Field Version53A6 (IFP53A6.dat / 53A6.ifp)
Upload Date2010-07-20 13:51:03
Literature ReferenceLink

Topology History

Other conformers for this molecule (101-200 of 632)

Compare All Topologies (633)RMSD Matrix (633)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
17385 None - 20 -2 Manual N/A Compare with
1601 None - 17 0 Manual* N/A Compare with
17538 None - 19 -2 Manual N/A Compare with
17302 None - 25 0 Manual N/A Compare with
212 None - 17 0 Manual* N/A Compare with
17334 None - 30 1 Manual N/A Compare with
1510 None - 161 0 Manual* N/A Compare with
4592 None - 161 -8 Manual* N/A Compare with
17487 None - 21 0 Manual N/A Compare with
7284 None - 71 1 Manual* N/A Compare with
17519 None - 28 0 Manual N/A Compare with
17251 None - 23 -2 Manual N/A Compare with
17283 None - 23 0 Manual N/A Compare with
17404 None - 16 -1 Manual N/A Compare with
1731 None - 74 0 Manual* N/A Compare with
17436 None - 21 -1 Manual N/A Compare with
3488 None - 12 0 Manual* N/A Compare with
17168 None - 27 0 Manual N/A Compare with
17200 None - 26 1 Manual N/A Compare with
17154 None - 17 0 Manual N/A Compare with
17234 None - 26 0 Manual N/A Compare with
17266 None - 19 0 Manual N/A Compare with
17419 None - 21 0 Manual N/A Compare with
2672 None - 39 0 Manual N/A Compare with
17451 None - 23 0 Manual N/A Compare with
4579 None - 161 -8 Manual* N/A Compare with
17183 None - 23 0 Manual N/A Compare with
17215 None - 29 0 Manual N/A Compare with
17368 None - 29 0 Manual N/A Compare with
1578 None - 144 0 Manual* N/A Compare with
17400 None - 21 0 Manual N/A Compare with
17521 None - 21 -1 Manual N/A Compare with
18619 None - 49 -3 Manual N/A Compare with
17285 None - 17 0 Manual N/A Compare with
170 None - 14 0 Manual* N/A Compare with
17317 None - 24 0 Manual N/A Compare with
573 None - 20 0 Manual* N/A Compare with
17470 None - 24 0 Manual N/A Compare with
5796 None - 19 0 Manual* N/A Compare with
17502 None - 32 0 Manual N/A Compare with
1556 None - 143 0 Manual* N/A Compare with
17383 None - 23 0 Manual N/A Compare with
1596 None - 3 0 Manual* N/A Compare with
17536 None - 24 0 Manual N/A Compare with
17300 None - 18 0 Manual N/A Compare with
210 None - 17 0 Manual* N/A Compare with
17332 None - 17 -2 Manual N/A Compare with
1506 None - 134 0 Manual* N/A Compare with
17485 None - 21 0 Manual N/A Compare with
7282 None - 113 0 Manual* N/A Compare with
17517 None - 28 0 Manual N/A Compare with
17249 None - 23 -2 Manual N/A Compare with
17281 None - 23 0 Manual N/A Compare with
17402 None - 16 -1 Manual N/A Compare with
1679 None - 31 0 Manual* N/A Compare with
17434 None - 21 -1 Manual N/A Compare with
3486 None - 9 0 Manual* N/A Compare with
17166 None - 27 0 Manual N/A Compare with
17198 None - 26 1 Manual N/A Compare with
17351 None - 15 0 Manual N/A Compare with
17232 None - 27 0 Manual N/A Compare with
17264 None - 17 0 Manual N/A Compare with
17417 None - 21 0 Manual N/A Compare with
2280 None - 186 -1 Manual* N/A Compare with
17449 None - 23 0 Manual N/A Compare with
4213 None - 61 0 Manual N/A Compare with
17181 None - 23 0 Manual N/A Compare with
17213 None - 29 0 Manual N/A Compare with
17366 None - 29 0 Manual N/A Compare with
1576 None - 129 0 Manual* N/A Compare with
17398 None - 21 0 Manual N/A Compare with
17551 None - 15 -1 Manual N/A Compare with
168 None - 15 0 Manual* N/A Compare with
17315 None - 32 0 Manual N/A Compare with
571 None - 14 0 Manual* N/A Compare with
17468 None - 31 0 Manual N/A Compare with
5639 None - 127 0 Manual N/A Compare with
17500 None - 25 0 Manual N/A Compare with
17152 None - 16 -1 Manual N/A Compare with
1594 None - 10 0 Manual* N/A Compare with
17534 None - 24 0 Manual N/A Compare with
17298 None - 18 0 Manual N/A Compare with
207 None - 20 0 Manual* N/A Compare with
17330 None - 17 -2 Manual N/A Compare with
1503 None - 118 0 Manual* N/A Compare with
17483 None - 15 0 Manual N/A Compare with
6871 None - 108 0 Manual* N/A Compare with
17515 None - 26 0 Manual N/A Compare with
17247 None - 27 -2 Manual N/A Compare with
17279 None - 24 1 Manual N/A Compare with
1677 None - 34 0 Manual* N/A Compare with
17432 None - 15 0 Manual N/A Compare with
3412 None - 18 0 Manual* N/A Compare with
17196 None - 28 0 Manual N/A Compare with
17349 None - 15 0 Manual N/A Compare with
1554 None - 155 0 Manual* N/A Compare with
17381 None - 23 0 Manual N/A Compare with
17262 None - 17 0 Manual N/A Compare with
17415 None - 24 1 Manual N/A Compare with
2182 None - 41 -4 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)

Column Lengths: [4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4] Column Lengths: [4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4] Column Lengths: [4, 4, 4, 4] Column Lengths: [3, 3, 3, 3] Column Lengths: [3, 3, 3]