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  Details  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
17266 None - 19 0 Manual N/A Compare with
17504 None - 32 0 Manual N/A Compare with
1596 None - 3 0 Manual* N/A Compare with
17357 None - 30 0 Manual N/A Compare with
5810 None - 156 -12 Manual* N/A Compare with
17389 None - 18 0 Manual N/A Compare with
17157 None - 20 0 Manual N/A Compare with
17242 None - 26 -1 Manual N/A Compare with
17480 None - 27 -1 Manual N/A Compare with
1565 None - 113 0 Manual* N/A Compare with
17274 None - 24 -1 Manual N/A Compare with
1608 None - 20 0 Manual* N/A Compare with
17365 None - 29 0 Manual N/A Compare with
6461 None - 15 0 Manual N/A Compare with
17456 None - 28 0 Manual N/A Compare with
17250 None - 23 -2 Manual N/A Compare with
17488 None - 21 0 Manual N/A Compare with
1577 None - 138 0 Manual* N/A Compare with
17341 None - 23 -2 Manual N/A Compare with
4602 None - 113 0 Manual* N/A Compare with
17373 None - 30 -1 Manual N/A Compare with
9371 None - 11 -2 Manual* N/A Compare with
17226 None - 20 0 Manual N/A Compare with
17464 None - 22 0 Manual N/A Compare with
1547 None - 24 0 Manual* N/A Compare with
17258 None - 15 -1 Manual N/A Compare with
17496 None - 19 0 Manual N/A Compare with
1587 None - 155 0 Manual* N/A Compare with
17349 None - 15 0 Manual N/A Compare with
5181 None - 56 -6 Manual* N/A Compare with
17381 None - 23 0 Manual N/A Compare with
17149 None - 16 -1 Manual N/A Compare with
17234 None - 26 0 Manual N/A Compare with
17472 None - 24 0 Manual N/A Compare with
1556 None - 143 0 Manual* N/A Compare with
17207 None - 18 0 Manual N/A Compare with
580 None - 12 0 Manual* N/A Compare with
17445 None - 28 0 Manual N/A Compare with
17298 None - 18 0 Manual N/A Compare with
17536 None - 24 0 Manual N/A Compare with
2172 None - 26 -1 Manual* N/A Compare with
17330 None - 17 -2 Manual N/A Compare with
3947 None - 127 -1 Manual N/A Compare with
17183 None - 23 0 Manual N/A Compare with
208 None - 23 0 Manual* N/A Compare with
17421 None - 21 0 Manual N/A Compare with
17215 None - 29 0 Manual N/A Compare with
17512 None - 27 0 Manual N/A Compare with
1506 None - 134 0 Manual* N/A Compare with
17306 None - 23 0 Manual N/A Compare with
17544 None - 29 0 Manual N/A Compare with
2747 None - 20 0 Manual* N/A Compare with
17397 None - 21 0 Manual N/A Compare with
17191 None - 44 0 Manual N/A Compare with
562 None - 9 0 Manual* N/A Compare with
17429 None - 15 0 Manual N/A Compare with
17282 None - 23 0 Manual N/A Compare with
17520 None - 28 0 Manual N/A Compare with
1664 None - 8 0 Manual* N/A Compare with
17314 None - 32 0 Manual N/A Compare with
17552 None - 15 -1 Manual N/A Compare with
3410 None - 15 0 Manual* N/A Compare with
17167 None - 27 0 Manual N/A Compare with
168 None - 15 0 Manual* N/A Compare with
17405 None - 28 -1 Manual N/A Compare with
17199 None - 26 1 Manual N/A Compare with
571 None - 14 0 Manual* N/A Compare with
17437 None - 25 0 Manual N/A Compare with
17290 None - 28 0 Manual N/A Compare with
17528 None - 18 0 Manual N/A Compare with
1733 None - 81 0 Manual* N/A Compare with
17322 None - 18 0 Manual N/A Compare with
21025 None - 209 -4 Manual* N/A Compare with
3500 None - 18 0 Manual* N/A Compare with
17175 None - 25 0 Manual N/A Compare with
176 None - 20 0 Manual* N/A Compare with
17413 None - 24 1 Manual N/A Compare with
5796 None - 19 0 Manual* N/A Compare with
17386 None - 20 -2 Manual N/A Compare with
17154 None - 17 0 Manual N/A Compare with
17239 None - 16 -1 Manual N/A Compare with
17477 None - 27 -1 Manual N/A Compare with
1562 None - 125 0 Manual* N/A Compare with
17271 None - 18 0 Manual N/A Compare with
17509 None - 27 0 Manual N/A Compare with
1604 None - 16 0 Manual* N/A Compare with
17362 None - 12 0 Manual N/A Compare with
6458 None - 13 0 Manual N/A Compare with
17453 None - 28 0 Manual N/A Compare with
17247 None - 27 -2 Manual N/A Compare with
17485 None - 21 0 Manual N/A Compare with
1572 None - 153 0 Manual* N/A Compare with
17338 None - 18 0 Manual N/A Compare with
4582 None - 161 -8 Manual* N/A Compare with
17370 None - 18 -1 Manual N/A Compare with
7283 None - 87 1 Manual* N/A Compare with
17223 None - 22 0 Manual N/A Compare with
17461 None - 22 0 Manual N/A Compare with
1538 None - 161 0 Manual* N/A Compare with
17255 None - 27 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)