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)BAN
FormulaNone
IUPAC InChI Key
None
IUPAC InChI
None
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NULL
Number of atoms16
Net Charge0
Forcefieldmultiple
Molecule ID619
Tautomer Group IDNone
Visibility Public
Molecule Tags

Molecular Dynamics (MD) Files

Topology Information

Force Field Version53A5 (IFP53A5.dat)
Upload Date2009-09-28 17:00:02
Literature ReferenceLink

Affiliated Pre-Equilibrated Systems

Author Name Description Link
Oostenbrink, Villa, Mark and V ... 512 butylamine Rectangular box; 512 molecules Link

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 
17499 None - 25 0 Manual N/A Compare with
17206 None - 18 0 Manual N/A Compare with
172 None - 14 0 Manual* N/A Compare with
575 None - 20 0 Manual* N/A Compare with
17416 None - 24 1 Manual N/A Compare with
5797 None - 18 -1 Manual* N/A Compare with
17448 None - 28 0 Manual N/A Compare with
17155 None - 17 0 Manual N/A Compare with
17365 None - 29 0 Manual N/A Compare with
2694 None - 77 -3 Manual N/A Compare with
17397 None - 21 0 Manual N/A Compare with
4580 None - 161 -8 Manual* N/A Compare with
17225 None - 20 0 Manual N/A Compare with
17550 None - 15 -1 Manual N/A Compare with
17257 None - 15 -1 Manual N/A Compare with
1526 None - 143 0 Manual* N/A Compare with
17314 None - 32 0 Manual N/A Compare with
1581 None - 149 0 Manual* N/A Compare with
17467 None - 31 0 Manual N/A Compare with
17174 None - 25 0 Manual N/A Compare with
17348 None - 20 -2 Manual N/A Compare with
1680 None - 30 0 Manual* N/A Compare with
17380 None - 28 -1 Manual N/A Compare with
3487 None - 12 0 Manual* N/A Compare with
17533 None - 24 0 Manual N/A Compare with
17240 None - 16 -1 Manual N/A Compare with
17272 None - 18 0 Manual N/A Compare with
17297 None - 18 0 Manual N/A Compare with
1558 None - 137 0 Manual* N/A Compare with
17329 None - 17 -2 Manual N/A Compare with
1601 None - 17 0 Manual* N/A Compare with
17482 None - 15 0 Manual N/A Compare with
17189 None - 44 0 Manual N/A Compare with
17514 None - 26 0 Manual N/A Compare with
17221 None - 22 0 Manual N/A Compare with
212 None - 17 0 Manual* N/A Compare with
1510 None - 161 0 Manual* N/A Compare with
4582 None - 161 -8 Manual* N/A Compare with
17431 None - 15 0 Manual N/A Compare with
7283 None - 87 1 Manual* N/A Compare with
170 None - 14 0 Manual* N/A Compare with
573 None - 20 0 Manual* N/A Compare with
17414 None - 24 1 Manual N/A Compare with
5795 None - 18 -1 Manual* N/A Compare with
17446 None - 28 0 Manual N/A Compare with
17153 None - 17 0 Manual N/A Compare with
17363 None - 12 0 Manual N/A Compare with
2671 None - 47 -3 Manual N/A Compare with
17395 None - 24 -1 Manual N/A Compare with
4578 None - 161 -8 Manual* N/A Compare with
17548 None - 26 1 Manual N/A Compare with
17255 None - 27 0 Manual N/A Compare with
17312 None - 25 -1 Manual N/A Compare with
1578 None - 144 0 Manual* N/A Compare with
17465 None - 31 0 Manual N/A Compare with
17172 None - 28 0 Manual N/A Compare with
17497 None - 25 0 Manual N/A Compare with
17204 None - 33 1 Manual N/A Compare with
3485 None - 6 0 Manual* N/A Compare with
17531 None - 18 0 Manual N/A Compare with
17238 None - 16 -1 Manual N/A Compare with
17270 None - 18 0 Manual N/A Compare with
17295 None - 9 -1 Manual N/A Compare with
1556 None - 143 0 Manual* N/A Compare with
17327 None - 25 0 Manual N/A Compare with
1596 None - 3 0 Manual* N/A Compare with
17480 None - 27 -1 Manual N/A Compare with
17187 None - 15 0 Manual N/A Compare with
17512 None - 27 0 Manual N/A Compare with
17219 None - 31 1 Manual N/A Compare with
210 None - 17 0 Manual* N/A Compare with
1506 None - 134 0 Manual* N/A Compare with
17429 None - 15 0 Manual N/A Compare with
7281 None - 62 1 Manual* N/A Compare with
17346 None - 20 -2 Manual N/A Compare with
1678 None - 35 0 Manual* N/A Compare with
17378 None - 28 -1 Manual N/A Compare with
571 None - 14 0 Manual* N/A Compare with
17412 None - 18 0 Manual N/A Compare with
5471 None - 130 -10 Manual* N/A Compare with
17444 None - 28 1 Manual N/A Compare with
17151 None - 16 -1 Manual N/A Compare with
17361 None - 12 0 Manual N/A Compare with
2276 None - 363 -2 Manual* N/A Compare with
17393 None - 24 -1 Manual N/A Compare with
4182 None - 5 0 Manual* N/A Compare with
17546 None - 26 1 Manual N/A Compare with
17253 None - 27 0 Manual N/A Compare with
17310 None - 25 -1 Manual N/A Compare with
1576 None - 129 0 Manual* N/A Compare with
17463 None - 22 0 Manual N/A Compare with
17170 None - 28 0 Manual N/A Compare with
17495 None - 19 0 Manual N/A Compare with
17202 None - 33 1 Manual N/A Compare with
168 None - 15 0 Manual* N/A Compare with
17236 None - 26 0 Manual N/A Compare with
30988 None - 1456 0 Template N/A Compare with
17268 None - 19 0 Manual N/A Compare with
17293 None - 9 -1 Manual N/A Compare with
1554 None - 155 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)