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)MEE
FormulaNone
IUPAC InChI Key
None
IUPAC InChI
None
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NULL
Number of atoms11
Net Charge0
Forcefieldmultiple
Molecule ID570
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 Date2009-09-25 21:22:50
Literature ReferenceLink

Affiliated Pre-Equilibrated Systems

Author Name Description Link
Oostenbrink, Villa, Mark and V ... 512 methyl ethyl ester Rectangular box; 512 molecules Link

Topology History

Other conformers for this molecule (201-300 of 632)

Compare All Topologies (633)RMSD Matrix (633)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
169 None - 13 0 Manual* N/A Compare with
168 None - 15 0 Manual* N/A Compare with
167 None - 14 -1 Manual* N/A Compare with
166 None - 17 0 Manual* N/A Compare with
165 None - 26 0 Manual* N/A Compare with
164 None - 27 1 Manual* N/A Compare with
204 None - 22 0 Manual* N/A Compare with
205 None - 24 0 Manual* N/A Compare with
206 None - 25 1 Manual* N/A Compare with
569 None - 8 0 Manual* N/A Compare with
568 None - 16 0 Manual* N/A Compare with
567 None - 10 0 Manual* N/A Compare with
566 None - 12 0 Manual* N/A Compare with
565 None - 9 0 Manual* N/A Compare with
564 None - 6 0 Manual* N/A Compare with
562 None - 9 0 Manual* N/A Compare with
216 None - 13 0 Manual* N/A Compare with
215 None - 19 0 Manual* N/A Compare with
214 None - 24 0 Manual* N/A Compare with
213 None - 27 0 Manual* N/A Compare with
212 None - 17 0 Manual* N/A Compare with
211 None - 14 0 Manual* N/A Compare with
210 None - 17 0 Manual* N/A Compare with
208 None - 23 0 Manual* N/A Compare with
207 None - 20 0 Manual* N/A Compare with
30988 None - 1456 0 Template N/A Compare with
2921 None - 75 -2 Manual N/A Compare with
1736 None - 80 0 Manual* N/A Compare with
1733 None - 81 0 Manual* N/A Compare with
1732 None - 73 0 Manual* N/A Compare with
1731 None - 74 0 Manual* N/A Compare with
1680 None - 30 0 Manual* N/A Compare with
1679 None - 31 0 Manual* N/A Compare with
1678 None - 35 0 Manual* N/A Compare with
1677 None - 34 0 Manual* N/A Compare with
1668 None - 27 0 Manual* N/A Compare with
1664 None - 8 0 Manual* N/A Compare with
1657 None - 5 0 Manual* N/A Compare with
1655 None - 9 0 Manual* N/A Compare with
1651 None - 10 0 Manual* N/A Compare with
1649 None - 5 0 Manual* N/A Compare with
1646 None - 3 0 Manual* N/A Compare with
1642 None - 18 0 Manual* N/A Compare with
1738 None - 77 0 Manual* N/A Compare with
1771 None - 186 -1 Manual* N/A Compare with
2002 None - 24 0 Manual* N/A Compare with
2920 None - 27 1 Manual N/A Compare with
2919 None - 52 -1 Manual N/A Compare with
2752 None - 19 0 Manual* N/A Compare with
2749 None - 14 0 Manual* N/A Compare with
2747 None - 20 0 Manual* N/A Compare with
2745 None - 24 0 Manual* N/A Compare with
2694 None - 77 -3 Manual N/A Compare with
2672 None - 39 0 Manual N/A Compare with
2671 None - 47 -3 Manual N/A Compare with
2280 None - 186 -1 Manual* N/A Compare with
2276 None - 363 -2 Manual* N/A Compare with
2182 None - 41 -4 Manual* N/A Compare with
2172 None - 26 -1 Manual* N/A Compare with
2166 None - 186 -1 Manual* N/A Compare with
2109 None - 171 -2 Manual* N/A Compare with
2018 None - 90 -1 Manual* N/A Compare with
1611 None - 18 0 Manual* N/A Compare with
1608 None - 20 0 Manual* N/A Compare with
1606 None - 20 0 Manual* N/A Compare with
1581 None - 149 0 Manual* N/A Compare with
1579 None - 143 0 Manual* N/A Compare with
1578 None - 144 0 Manual* N/A Compare with
1577 None - 138 0 Manual* N/A Compare with
1576 None - 129 0 Manual* N/A Compare with
1574 None - 123 0 Manual* N/A Compare with
1572 None - 153 0 Manual* N/A Compare with
1571 None - 147 0 Manual* N/A Compare with
1570 None - 125 0 Manual* N/A Compare with
1567 None - 119 0 Manual* N/A Compare with
1566 None - 129 0 Manual* N/A Compare with
1565 None - 113 0 Manual* N/A Compare with
1564 None - 143 0 Manual* N/A Compare with
1563 None - 137 0 Manual* N/A Compare with
1562 None - 125 0 Manual* N/A Compare with
1561 None - 119 0 Manual* N/A Compare with
1582 None - 119 0 Manual* N/A Compare with
1583 None - 125 0 Manual* N/A Compare with
1584 None - 137 0 Manual* N/A Compare with
1605 None - 23 0 Manual* N/A Compare with
1604 None - 16 0 Manual* N/A Compare with
1603 None - 17 0 Manual* N/A Compare with
1602 None - 20 0 Manual* N/A Compare with
1601 None - 17 0 Manual* N/A Compare with
1598 None - 6 0 Manual* N/A Compare with
1596 None - 3 0 Manual* N/A Compare with
1595 None - 5 0 Manual* N/A Compare with
1594 None - 10 0 Manual* N/A Compare with
1593 None - 3 0 Manual* N/A Compare with
1591 None - 137 0 Manual* N/A Compare with
1590 None - 147 0 Manual* N/A Compare with
1589 None - 131 0 Manual* N/A Compare with
1588 None - 125 0 Manual* N/A Compare with
1587 None - 155 0 Manual* N/A Compare with
1586 None - 149 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)