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 Typeamino acid building block
Residue Name (RNME)HPro
FormulaNone
IUPAC InChI Key
None
IUPAC InChI
None
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NULL
Number of atoms20
Net Charge0
Forcefieldmultiple
Molecule ID1602
Tautomer Group IDNone
Visibility Public
Molecule Tags

Molecular Dynamics (MD) Files

Topology Information

Force Field Version53A6 (IFP53A6.dat / 53A6.ifp)
Upload Date2010-07-20 13:48:23
Literature ReferenceLink

Topology History

Other conformers for this molecule (1-100 of 632)

Compare All Topologies (633)RMSD Matrix (633)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
1680 None - 30 0 Manual* N/A Compare with
17266 None - 19 0 Manual N/A Compare with
3487 None - 12 0 Manual* N/A Compare with
17419 None - 21 0 Manual N/A Compare with
17451 None - 23 0 Manual N/A Compare with
17183 None - 23 0 Manual N/A Compare with
1557 None - 131 0 Manual* N/A Compare with
17215 None - 29 0 Manual N/A Compare with
1598 None - 6 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
18619 None - 49 -3 Manual N/A Compare with
211 None - 14 0 Manual* N/A Compare with
17285 None - 17 0 Manual N/A Compare with
1507 None - 138 0 Manual* N/A Compare with
17317 None - 24 0 Manual N/A Compare with
7283 None - 87 1 Manual* N/A Compare with
17470 None - 24 0 Manual N/A Compare with
17502 None - 32 0 Manual N/A Compare with
17234 None - 26 0 Manual N/A Compare with
169 None - 13 0 Manual* N/A Compare with
572 None - 17 0 Manual* N/A Compare with
17300 None - 18 0 Manual N/A Compare with
5795 None - 18 -1 Manual* N/A Compare with
17332 None - 17 -2 Manual N/A Compare with
17153 None - 17 0 Manual N/A Compare with
17485 None - 21 0 Manual N/A Compare with
17517 None - 28 0 Manual N/A Compare with
17249 None - 23 -2 Manual N/A Compare with
2671 None - 47 -3 Manual N/A Compare with
17281 None - 23 0 Manual N/A Compare with
17402 None - 16 -1 Manual N/A Compare with
4578 None - 161 -8 Manual* N/A Compare with
17434 None - 21 -1 Manual N/A Compare with
17166 None - 27 0 Manual N/A Compare with
17198 None - 26 1 Manual N/A Compare with
1577 None - 138 0 Manual* N/A Compare with
17351 None - 15 0 Manual N/A Compare with
17383 None - 23 0 Manual N/A Compare with
17536 None - 24 0 Manual N/A Compare with
3485 None - 6 0 Manual* N/A Compare with
17417 None - 21 0 Manual N/A Compare with
17449 None - 23 0 Manual N/A Compare with
17181 None - 23 0 Manual N/A Compare with
1555 None - 167 0 Manual* N/A Compare with
17213 None - 29 0 Manual N/A Compare with
1595 None - 5 0 Manual* N/A Compare with
17366 None - 29 0 Manual N/A Compare with
17398 None - 21 0 Manual N/A Compare with
17551 None - 15 -1 Manual N/A Compare with
208 None - 23 0 Manual* N/A Compare with
1505 None - 130 0 Manual* N/A Compare with
17315 None - 32 0 Manual N/A Compare with
7281 None - 62 1 Manual* N/A Compare with
17468 None - 31 0 Manual N/A Compare with
17500 None - 25 0 Manual N/A Compare with
17232 None - 27 0 Manual N/A Compare with
1678 None - 35 0 Manual* N/A Compare with
17264 None - 17 0 Manual N/A Compare with
167 None - 14 -1 Manual* N/A Compare with
570 None - 11 0 Manual* N/A Compare with
17298 None - 18 0 Manual N/A Compare with
5471 None - 130 -10 Manual* N/A Compare with
17330 None - 17 -2 Manual N/A Compare with
17151 None - 16 -1 Manual N/A Compare with
17483 None - 15 0 Manual N/A Compare with
17515 None - 26 0 Manual N/A Compare with
17247 None - 27 -2 Manual N/A Compare with
2276 None - 363 -2 Manual* N/A Compare with
17279 None - 24 1 Manual N/A Compare with
4182 None - 5 0 Manual* N/A Compare with
17432 None - 15 0 Manual N/A Compare with
17196 None - 28 0 Manual N/A Compare with
1574 None - 123 0 Manual* N/A Compare with
17349 None - 15 0 Manual N/A Compare with
17381 None - 23 0 Manual N/A Compare with
17534 None - 24 0 Manual N/A Compare with
17447 None - 28 0 Manual N/A Compare with
17179 None - 20 -1 Manual N/A Compare with
1553 None - 155 0 Manual* N/A Compare with
17211 None - 27 -2 Manual N/A Compare with
1593 None - 3 0 Manual* N/A Compare with
17364 None - 12 0 Manual N/A Compare with
17396 None - 24 -1 Manual N/A Compare with
17549 None - 15 -1 Manual N/A Compare with
206 None - 25 1 Manual* N/A Compare with
1502 None - 106 0 Manual* N/A Compare with
17313 None - 32 0 Manual N/A Compare with
6870 None - 24 0 Manual* N/A Compare with
17466 None - 31 0 Manual N/A Compare with
17498 None - 25 0 Manual N/A Compare with
17230 None - 27 0 Manual N/A Compare with
1668 None - 27 0 Manual* N/A Compare with
17262 None - 17 0 Manual N/A Compare with
3411 None - 18 0 Manual* N/A Compare with
17415 None - 24 1 Manual N/A Compare with
17296 None - 9 -1 Manual N/A Compare with
5181 None - 56 -6 Manual* N/A Compare with
17328 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)

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]