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) 1000 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
Visibility Public
Molecule Tags

Molecular Dynamics (MD) Files

GROMOS96 Files

Topology Files Structure Files
GROMOS96 United-Atom MTB
GROMOS96 United-Atom Topology
United-Atom PDB (optimised geometry)

Additional Structure Files

Files
United-Atom G96 (optimised geometry)

Consistency Check of Topology

Files
Check Top Result for GROMOS96 United-Atom Topology

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 632)

Compare All Topologies (633)RMSD Matrix (633)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
17370 None - 18 -1 Manual N/A Compare with
17523 None - 21 -1 Manual N/A Compare with
18621 None - 49 -3 Manual* N/A Compare with
172 None - 14 0 Manual* N/A Compare with
575 None - 20 0 Manual* N/A Compare with
17287 None - 17 0 Manual N/A Compare with
5798 None - 19 0 Manual* N/A Compare with
17319 None - 24 0 Manual N/A Compare with
17156 None - 17 0 Manual N/A Compare with
17472 None - 24 0 Manual N/A Compare with
17504 None - 32 0 Manual N/A Compare with
17236 None - 26 0 Manual N/A Compare with
2745 None - 24 0 Manual* N/A Compare with
17268 None - 19 0 Manual N/A Compare with
4581 None - 161 -8 Manual* N/A Compare with
17421 None - 21 0 Manual N/A Compare with
17453 None - 28 0 Manual N/A Compare with
1532 None - 149 0 Manual* N/A Compare with
17185 None - 15 0 Manual N/A Compare with
1582 None - 119 0 Manual* N/A Compare with
17217 None - 31 1 Manual N/A Compare with
1731 None - 74 0 Manual* N/A Compare with
17251 None - 23 -2 Manual N/A Compare with
3488 None - 12 0 Manual* N/A Compare with
17283 None - 23 0 Manual N/A Compare with
17404 None - 16 -1 Manual N/A Compare with
17436 None - 21 -1 Manual N/A Compare with
17168 None - 27 0 Manual N/A Compare with
1560 None - 123 0 Manual* N/A Compare with
17200 None - 26 1 Manual N/A Compare with
1602 None - 20 0 Manual* N/A Compare with
17353 None - 23 0 Manual N/A Compare with
17385 None - 20 -2 Manual N/A Compare with
17538 None - 19 -2 Manual N/A Compare with
212 None - 17 0 Manual* N/A Compare with
1511 None - 131 0 Manual* N/A Compare with
4592 None - 161 -8 Manual* N/A Compare with
17302 None - 25 0 Manual N/A Compare with
7284 None - 71 1 Manual* N/A Compare with
17334 None - 30 1 Manual N/A Compare with
17487 None - 21 0 Manual N/A Compare with
17519 None - 28 0 Manual N/A Compare with
17521 None - 21 -1 Manual N/A Compare with
18619 None - 49 -3 Manual N/A Compare with
170 None - 14 0 Manual* N/A Compare with
573 None - 20 0 Manual* N/A Compare with
17285 None - 17 0 Manual N/A Compare with
5796 None - 19 0 Manual* N/A Compare with
17317 None - 24 0 Manual N/A Compare with
17154 None - 17 0 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
2672 None - 39 0 Manual N/A Compare with
17266 None - 19 0 Manual N/A Compare with
4579 None - 161 -8 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
1579 None - 143 0 Manual* N/A Compare with
17215 None - 29 0 Manual N/A Compare with
17368 None - 29 0 Manual N/A Compare with
17400 None - 21 0 Manual N/A Compare with
17249 None - 23 -2 Manual N/A Compare with
3486 None - 9 0 Manual* N/A Compare with
17281 None - 23 0 Manual N/A Compare with
17402 None - 16 -1 Manual N/A Compare with
17434 None - 21 -1 Manual N/A Compare with
17166 None - 27 0 Manual N/A Compare with
1557 None - 131 0 Manual* N/A Compare with
17198 None - 26 1 Manual N/A Compare with
1598 None - 6 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
210 None - 17 0 Manual* N/A Compare with
1507 None - 138 0 Manual* N/A Compare with
17300 None - 18 0 Manual N/A Compare with
7282 None - 113 0 Manual* N/A Compare with
17332 None - 17 -2 Manual N/A Compare with
17485 None - 21 0 Manual N/A Compare with
17517 None - 28 0 Manual N/A Compare with
1679 None - 31 0 Manual* N/A Compare with
168 None - 15 0 Manual* N/A Compare with
571 None - 14 0 Manual* N/A Compare with
5639 None - 127 0 Manual N/A Compare with
17315 None - 32 0 Manual N/A Compare with
17152 None - 16 -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
2280 None - 186 -1 Manual* N/A Compare with
17264 None - 17 0 Manual N/A Compare with
4213 None - 61 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
1577 None - 138 0 Manual* N/A Compare with
17213 None - 29 0 Manual N/A Compare with
17366 None - 29 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)