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 (401-500 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 
17161 None - 23 0 Manual N/A Compare with
17162 None - 23 0 Manual N/A Compare with
17163 None - 23 0 Manual N/A Compare with
17164 None - 23 0 Manual N/A Compare with
17165 None - 27 0 Manual N/A Compare with
17166 None - 27 0 Manual N/A Compare with
17155 None - 17 0 Manual N/A Compare with
17154 None - 17 0 Manual N/A Compare with
17456 None - 28 0 Manual N/A Compare with
7282 None - 113 0 Manual* N/A Compare with
17461 None - 22 0 Manual N/A Compare with
17462 None - 22 0 Manual N/A Compare with
8099 None - 3218 0 Manual* N/A Compare with
17463 None - 22 0 Manual N/A Compare with
17464 None - 22 0 Manual N/A Compare with
17465 None - 31 0 Manual N/A Compare with
17466 None - 31 0 Manual N/A Compare with
17467 None - 31 0 Manual N/A Compare with
17153 None - 17 0 Manual N/A Compare with
17167 None - 27 0 Manual N/A Compare with
17168 None - 27 0 Manual N/A Compare with
17169 None - 28 0 Manual N/A Compare with
17195 None - 28 0 Manual N/A Compare with
17196 None - 28 0 Manual N/A Compare with
17438 None - 25 0 Manual N/A Compare with
17439 None - 25 0 Manual N/A Compare with
17440 None - 25 0 Manual N/A Compare with
17205 None - 18 0 Manual N/A Compare with
17206 None - 18 0 Manual N/A Compare with
17207 None - 18 0 Manual N/A Compare with
17208 None - 18 0 Manual N/A Compare with
17213 None - 29 0 Manual N/A Compare with
17214 None - 29 0 Manual N/A Compare with
17194 None - 28 0 Manual N/A Compare with
30988 None - 1456 0 Template N/A Compare with
17170 None - 28 0 Manual N/A Compare with
17171 None - 28 0 Manual N/A Compare with
17172 None - 28 0 Manual N/A Compare with
17173 None - 25 0 Manual N/A Compare with
17174 None - 25 0 Manual N/A Compare with
17175 None - 25 0 Manual N/A Compare with
17176 None - 25 0 Manual N/A Compare with
1538 None - 161 0 Manual* N/A Compare with
17181 None - 23 0 Manual N/A Compare with
17182 None - 23 0 Manual N/A Compare with
17183 None - 23 0 Manual N/A Compare with
17215 None - 29 0 Manual N/A Compare with
6870 None - 24 0 Manual* N/A Compare with
1646 None - 3 0 Manual* N/A Compare with
2747 None - 20 0 Manual* N/A Compare with
2749 None - 14 0 Manual* N/A Compare with
2752 None - 19 0 Manual* N/A Compare with
17432 None - 15 0 Manual N/A Compare with
3408 None - 24 0 Manual* N/A Compare with
3409 None - 27 0 Manual* N/A Compare with
3410 None - 15 0 Manual* N/A Compare with
3411 None - 18 0 Manual* N/A Compare with
3412 None - 18 0 Manual* N/A Compare with
3485 None - 6 0 Manual* N/A Compare with
3486 None - 9 0 Manual* N/A Compare with
2745 None - 24 0 Manual* N/A Compare with
2672 None - 39 0 Manual N/A Compare with
1649 None - 5 0 Manual* N/A Compare with
1651 None - 10 0 Manual* N/A Compare with
1655 None - 9 0 Manual* N/A Compare with
1657 None - 5 0 Manual* N/A Compare with
1664 None - 8 0 Manual* N/A Compare with
1668 None - 27 0 Manual* N/A Compare with
1677 None - 34 0 Manual* N/A Compare with
1678 None - 35 0 Manual* N/A Compare with
1679 None - 31 0 Manual* N/A Compare with
1680 None - 30 0 Manual* N/A Compare with
2002 None - 24 0 Manual* N/A Compare with
3487 None - 12 0 Manual* N/A Compare with
3488 None - 12 0 Manual* N/A Compare with
3496 None - 15 0 Manual* N/A Compare with
4604 None - 217 0 Manual* N/A Compare with
5031 None - 78 0 Manual* N/A Compare with
5639 None - 127 0 Manual N/A Compare with
5796 None - 19 0 Manual* N/A Compare with
5798 None - 19 0 Manual* N/A Compare with
17455 None - 28 0 Manual N/A Compare with
6252 None - 89 0 Manual* N/A Compare with
6451 None - 27 0 Manual N/A Compare with
6458 None - 13 0 Manual N/A Compare with
6459 None - 16 0 Manual N/A Compare with
6460 None - 12 0 Manual N/A Compare with
4603 None - 113 0 Manual* N/A Compare with
4602 None - 113 0 Manual* N/A Compare with
3500 None - 18 0 Manual* N/A Compare with
3501 None - 21 0 Manual* N/A Compare with
3502 None - 19 0 Manual* N/A Compare with
3504 None - 15 0 Manual* N/A Compare with
3505 None - 18 0 Manual* N/A Compare with
3587 None - 9 0 Manual* N/A Compare with
3923 None - 4 0 Manual N/A Compare with
3924 None - 176 0 Manual N/A Compare with
4013 None - 176 0 Manual* N/A Compare with
4182 None - 5 0 Manual* N/A Compare with
4213 None - 61 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)