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 Typeamino acid building block
Residue Name (RNME)FGA
FormulaNone
IUPAC InChI Key
None
IUPAC InChI
None
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NULL
Number of atoms18
Net Charge-1
Forcefieldmultiple
Molecule ID5797
Visibility Public
Molecule Tags

Molecular Dynamics (MD) Files

GROMOS96 Files

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

Topology Information

Force Field Version53A6 (IFP53A6.dat / 53A6.ifp)
Upload Date2012-07-18 13:14:45
Literature ReferenceLink

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 
4603 None - 113 0 Manual* N/A Compare with
17349 None - 15 0 Manual N/A Compare with
9411 None - 17 -2 Manual* N/A Compare with
17381 None - 23 0 Manual N/A Compare with
17234 None - 26 0 Manual N/A Compare with
1539 None - 137 0 Manual* N/A Compare with
17472 None - 24 0 Manual N/A Compare with
17266 None - 19 0 Manual N/A Compare with
1584 None - 137 0 Manual* N/A Compare with
17504 None - 32 0 Manual N/A Compare with
5182 None - 110 -8 Manual* N/A Compare with
17357 None - 30 0 Manual N/A Compare with
17151 None - 16 -1 Manual N/A Compare with
17389 None - 18 0 Manual N/A Compare with
17242 None - 26 -1 Manual N/A Compare with
1554 None - 155 0 Manual* N/A Compare with
17480 None - 27 -1 Manual N/A Compare with
17274 None - 24 -1 Manual N/A Compare with
1594 None - 10 0 Manual* N/A Compare with
5838 None - 43 -1 Manual* N/A Compare with
17365 None - 29 0 Manual N/A Compare with
17159 None - 20 0 Manual N/A Compare with
17456 None - 28 0 Manual N/A Compare with
17250 None - 23 -2 Manual N/A Compare with
1563 None - 137 0 Manual* N/A Compare with
17488 None - 21 0 Manual N/A Compare with
17341 None - 23 -2 Manual N/A Compare with
1605 None - 23 0 Manual* N/A Compare with
6871 None - 108 0 Manual* N/A Compare with
17373 None - 30 -1 Manual N/A Compare with
17226 None - 20 0 Manual N/A Compare with
17464 None - 22 0 Manual N/A Compare with
17258 None - 15 -1 Manual N/A Compare with
1574 None - 123 0 Manual* N/A Compare with
17496 None - 19 0 Manual N/A Compare with
1668 None - 27 0 Manual* N/A Compare with
17290 None - 28 0 Manual N/A Compare with
17528 None - 18 0 Manual N/A Compare with
3411 None - 18 0 Manual* N/A Compare with
17322 None - 18 0 Manual N/A Compare with
21025 None - 209 -4 Manual* N/A Compare with
167 None - 14 -1 Manual* N/A Compare with
17175 None - 25 0 Manual N/A Compare with
17413 None - 24 1 Manual N/A Compare with
570 None - 11 0 Manual* N/A Compare with
17207 None - 18 0 Manual N/A Compare with
17445 None - 28 0 Manual N/A Compare with
1736 None - 80 0 Manual* N/A Compare with
17298 None - 18 0 Manual N/A Compare with
17536 None - 24 0 Manual N/A Compare with
3501 None - 21 0 Manual* N/A Compare with
17330 None - 17 -2 Manual N/A Compare with
175 None - 19 0 Manual* N/A Compare with
17183 None - 23 0 Manual N/A Compare with
17421 None - 21 0 Manual N/A Compare with
578 None - 10 0 Manual* N/A Compare with
17215 None - 29 0 Manual N/A Compare with
17512 None - 27 0 Manual N/A Compare with
2182 None - 41 -4 Manual* N/A Compare with
17306 None - 23 0 Manual N/A Compare with
17544 None - 29 0 Manual N/A Compare with
4013 None - 176 0 Manual* N/A Compare with
17397 None - 21 0 Manual N/A Compare with
207 None - 20 0 Manual* N/A Compare with
17191 None - 44 0 Manual N/A Compare with
17429 None - 15 0 Manual N/A Compare with
17282 None - 23 0 Manual N/A Compare with
1503 None - 118 0 Manual* N/A Compare with
17520 None - 28 0 Manual N/A Compare with
2749 None - 14 0 Manual* N/A Compare with
17314 None - 32 0 Manual N/A Compare with
17552 None - 15 -1 Manual N/A Compare with
17167 None - 27 0 Manual N/A Compare with
17405 None - 28 -1 Manual N/A Compare with
216 None - 13 0 Manual* N/A Compare with
17199 None - 26 1 Manual N/A Compare with
17437 None - 25 0 Manual N/A Compare with
17378 None - 28 -1 Manual N/A Compare with
17231 None - 27 0 Manual N/A Compare with
1526 None - 143 0 Manual* N/A Compare with
17469 None - 24 0 Manual N/A Compare with
17263 None - 17 0 Manual N/A Compare with
1581 None - 149 0 Manual* N/A Compare with
17501 None - 32 0 Manual N/A Compare with
5089 None - 41 1 Manual* N/A Compare with
17354 None - 23 0 Manual N/A Compare with
17148 None - 33 1 Manual N/A Compare with
17386 None - 20 -2 Manual N/A Compare with
17239 None - 16 -1 Manual N/A Compare with
1551 None - 153 0 Manual* N/A Compare with
17477 None - 27 -1 Manual N/A Compare with
17271 None - 18 0 Manual N/A Compare with
1590 None - 147 0 Manual* N/A Compare with
17509 None - 27 0 Manual N/A Compare with
5798 None - 19 0 Manual* N/A Compare with
17362 None - 12 0 Manual N/A Compare with
17156 None - 17 0 Manual N/A Compare with
17453 None - 28 0 Manual N/A Compare with
17247 None - 27 -2 Manual N/A Compare with
1560 None - 123 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)