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 Typelipid
Residue Name (RNME)OAPC
FormulaNone
IUPAC InChI Key
None
IUPAC InChI
None
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NULL
Number of atoms147
Net Charge0
Forcefieldmultiple
Molecule ID1571
Visibility Public
Molecule Tags

Molecular Dynamics (MD) Files

Topology Information

Force Field Version54A7 (IFP54A7.dat / 54A7.ifp)
Upload Date2010-07-16 17:46:01
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 >
30988 None - 1456 0 Template N/A Compare with
21025 None - 209 -4 Manual* N/A Compare with
18675 None - 140 -3 Manual N/A Compare with
18660 None - 49 -3 Manual* N/A Compare with
18623 None - 139 -3 Manual N/A Compare with
18622 None - 49 -3 Manual* N/A Compare with
18621 None - 49 -3 Manual* N/A Compare with
18620 None - 49 -3 Manual N/A Compare with
18619 None - 49 -3 Manual N/A Compare with
17552 None - 15 -1 Manual N/A Compare with
17551 None - 15 -1 Manual N/A Compare with
17550 None - 15 -1 Manual N/A Compare with
17549 None - 15 -1 Manual N/A Compare with
17548 None - 26 1 Manual N/A Compare with
17547 None - 26 1 Manual N/A Compare with
17546 None - 26 1 Manual N/A Compare with
17545 None - 26 1 Manual N/A Compare with
17544 None - 29 0 Manual N/A Compare with
17543 None - 29 0 Manual N/A Compare with
17542 None - 29 0 Manual N/A Compare with
17541 None - 29 0 Manual N/A Compare with
17540 None - 19 -2 Manual N/A Compare with
17539 None - 19 -2 Manual N/A Compare with
17538 None - 19 -2 Manual N/A Compare with
17537 None - 19 -2 Manual N/A Compare with
17536 None - 24 0 Manual N/A Compare with
17535 None - 24 0 Manual N/A Compare with
17534 None - 24 0 Manual N/A Compare with
17533 None - 24 0 Manual N/A Compare with
17532 None - 18 0 Manual N/A Compare with
17531 None - 18 0 Manual N/A Compare with
17530 None - 18 0 Manual N/A Compare with
17529 None - 18 0 Manual N/A Compare with
17528 None - 18 0 Manual N/A Compare with
17527 None - 18 0 Manual N/A Compare with
17526 None - 18 0 Manual N/A Compare with
17525 None - 18 0 Manual N/A Compare with
17524 None - 21 -1 Manual N/A Compare with
17523 None - 21 -1 Manual N/A Compare with
17522 None - 21 -1 Manual N/A Compare with
17521 None - 21 -1 Manual N/A Compare with
17520 None - 28 0 Manual N/A Compare with
17519 None - 28 0 Manual N/A Compare with
17518 None - 28 0 Manual N/A Compare with
17517 None - 28 0 Manual N/A Compare with
17516 None - 26 0 Manual N/A Compare with
17515 None - 26 0 Manual N/A Compare with
17514 None - 26 0 Manual N/A Compare with
17513 None - 26 0 Manual N/A Compare with
17512 None - 27 0 Manual N/A Compare with
17511 None - 27 0 Manual N/A Compare with
17510 None - 27 0 Manual N/A Compare with
17509 None - 27 0 Manual N/A Compare with
17508 None - 29 0 Manual N/A Compare with
17507 None - 29 0 Manual N/A Compare with
17506 None - 29 0 Manual N/A Compare with
17505 None - 29 0 Manual N/A Compare with
17504 None - 32 0 Manual N/A Compare with
17503 None - 32 0 Manual N/A Compare with
17502 None - 32 0 Manual N/A Compare with
17501 None - 32 0 Manual N/A Compare with
17500 None - 25 0 Manual N/A Compare with
17499 None - 25 0 Manual N/A Compare with
17498 None - 25 0 Manual N/A Compare with
17497 None - 25 0 Manual N/A Compare with
17496 None - 19 0 Manual N/A Compare with
17495 None - 19 0 Manual N/A Compare with
17494 None - 19 0 Manual N/A Compare with
17493 None - 19 0 Manual N/A Compare with
17492 None - 22 0 Manual N/A Compare with
17491 None - 22 0 Manual N/A Compare with
17490 None - 22 0 Manual N/A Compare with
17489 None - 22 0 Manual N/A Compare with
17488 None - 21 0 Manual N/A Compare with
17487 None - 21 0 Manual N/A Compare with
17486 None - 21 0 Manual N/A Compare with
17485 None - 21 0 Manual N/A Compare with
17484 None - 15 0 Manual N/A Compare with
17483 None - 15 0 Manual N/A Compare with
17482 None - 15 0 Manual N/A Compare with
17481 None - 15 0 Manual N/A Compare with
17480 None - 27 -1 Manual N/A Compare with
17479 None - 27 -1 Manual N/A Compare with
17478 None - 27 -1 Manual N/A Compare with
17477 None - 27 -1 Manual N/A Compare with
17476 None - 23 0 Manual N/A Compare with
17475 None - 23 0 Manual N/A Compare with
17474 None - 23 0 Manual N/A Compare with
17473 None - 23 0 Manual N/A Compare with
17472 None - 24 0 Manual N/A Compare with
17471 None - 24 0 Manual N/A Compare with
17470 None - 24 0 Manual N/A Compare with
17469 None - 24 0 Manual N/A Compare with
17468 None - 31 0 Manual N/A Compare with
17467 None - 31 0 Manual N/A Compare with
17466 None - 31 0 Manual N/A Compare with
17465 None - 31 0 Manual N/A Compare with
17464 None - 22 0 Manual N/A Compare with
17463 None - 22 0 Manual N/A Compare with
17462 None - 22 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)