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)FMNR
FormulaNone
IUPAC InChI Key
None
IUPAC InChI
None
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NULL
Number of atoms52
Net Charge-1
Forcefieldmultiple
Molecule ID2919
Visibility Public
Molecule Tags

Molecular Dynamics (MD) Files

GROMOS96 Files

Topology Files Structure Files
GROMOS96 United-Atom MTB

Topology Information

Force Field Version53A6 (IFP53A6.dat / 53A6.ifp)
Upload Date2011-05-24 11:32:05
Literature Reference

Topology History

Other conformers for this molecule (101-200 of 632)

Compare All Topologies (633)RMSD Matrix (633)

Molid  Formula  Iupac  Atoms  Charge  Curation > Δ Qm Optimized Energy
(kJ.mol-1
Compare 
17278 None - 24 1 Manual N/A Compare with
17175 None - 25 0 Manual N/A Compare with
17168 None - 27 0 Manual N/A Compare with
17161 None - 23 0 Manual N/A Compare with
17153 None - 17 0 Manual N/A Compare with
17146 None - 33 1 Manual N/A Compare with
17323 None - 18 0 Manual N/A Compare with
17316 None - 32 0 Manual N/A Compare with
17308 None - 23 0 Manual N/A Compare with
17301 None - 25 0 Manual N/A Compare with
17292 None - 28 0 Manual N/A Compare with
17181 None - 23 0 Manual N/A Compare with
17187 None - 15 0 Manual N/A Compare with
17194 None - 28 0 Manual N/A Compare with
17270 None - 18 0 Manual N/A Compare with
17263 None - 17 0 Manual N/A Compare with
17253 None - 27 0 Manual N/A Compare with
17246 None - 27 -2 Manual N/A Compare with
17238 None - 16 -1 Manual N/A Compare with
17231 None - 27 0 Manual N/A Compare with
17223 None - 22 0 Manual N/A Compare with
17218 None - 31 1 Manual N/A Compare with
17211 None - 27 -2 Manual N/A Compare with
17204 None - 33 1 Manual N/A Compare with
17285 None - 17 0 Manual N/A Compare with
17277 None - 24 1 Manual N/A Compare with
17229 None - 27 0 Manual N/A Compare with
17202 None - 33 1 Manual N/A Compare with
17173 None - 25 0 Manual N/A Compare with
9643 None - 103 1 Manual N/A Compare with
17299 None - 18 0 Manual N/A Compare with
17260 None - 15 -1 Manual N/A Compare with
17201 None - 33 1 Manual N/A Compare with
6461 None - 15 0 Manual N/A Compare with
17259 None - 15 -1 Manual N/A Compare with
6460 None - 12 0 Manual N/A Compare with
17261 None - 17 0 Manual N/A Compare with
17284 None - 23 0 Manual N/A Compare with
17300 None - 18 0 Manual N/A Compare with
17262 None - 17 0 Manual N/A Compare with
17245 None - 27 -2 Manual N/A Compare with
17230 None - 27 0 Manual N/A Compare with
17217 None - 31 1 Manual N/A Compare with
17203 None - 33 1 Manual N/A Compare with
17186 None - 15 0 Manual N/A Compare with
17174 None - 25 0 Manual N/A Compare with
17160 None - 20 0 Manual N/A Compare with
17145 None - 33 1 Manual N/A Compare with
17315 None - 32 0 Manual N/A Compare with
6459 None - 16 0 Manual N/A Compare with
17281 None - 23 0 Manual N/A Compare with
17279 None - 24 1 Manual N/A Compare with
17224 None - 22 0 Manual N/A Compare with
17220 None - 31 1 Manual N/A Compare with
17219 None - 31 1 Manual N/A Compare with
17215 None - 29 0 Manual N/A Compare with
17212 None - 27 -2 Manual N/A Compare with
17208 None - 18 0 Manual N/A Compare with
17205 None - 18 0 Manual N/A Compare with
17198 None - 26 1 Manual N/A Compare with
17195 None - 28 0 Manual N/A Compare with
17191 None - 44 0 Manual N/A Compare with
17226 None - 20 0 Manual N/A Compare with
17232 None - 27 0 Manual N/A Compare with
17235 None - 26 0 Manual N/A Compare with
17274 None - 24 -1 Manual N/A Compare with
17271 None - 18 0 Manual N/A Compare with
17267 None - 19 0 Manual N/A Compare with
17264 None - 17 0 Manual N/A Compare with
17257 None - 15 -1 Manual N/A Compare with
17254 None - 27 0 Manual N/A Compare with
17250 None - 23 -2 Manual N/A Compare with
17247 None - 27 -2 Manual N/A Compare with
17242 None - 26 -1 Manual N/A Compare with
17239 None - 16 -1 Manual N/A Compare with
17188 None - 15 0 Manual N/A Compare with
17184 None - 23 0 Manual N/A Compare with
17324 None - 18 0 Manual N/A Compare with
17320 None - 24 0 Manual N/A Compare with
17317 None - 24 0 Manual N/A Compare with
17312 None - 25 -1 Manual N/A Compare with
17309 None - 25 -1 Manual N/A Compare with
17305 None - 23 0 Manual N/A Compare with
17302 None - 25 0 Manual N/A Compare with
17296 None - 9 -1 Manual N/A Compare with
17293 None - 9 -1 Manual N/A Compare with
17289 None - 28 0 Manual N/A Compare with
17327 None - 25 0 Manual N/A Compare with
17147 None - 33 1 Manual N/A Compare with
17150 None - 16 -1 Manual N/A Compare with
17182 None - 23 0 Manual N/A Compare with
17178 None - 20 -1 Manual N/A Compare with
17176 None - 25 0 Manual N/A Compare with
17172 None - 28 0 Manual N/A Compare with
17169 None - 28 0 Manual N/A Compare with
17165 None - 27 0 Manual N/A Compare with
17162 None - 23 0 Manual N/A Compare with
17157 None - 20 0 Manual N/A Compare with
17154 None - 17 0 Manual N/A Compare with
17286 None - 17 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)