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)EGDP
FormulaNone
IUPAC InChI Key
None
IUPAC InChI
None
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NULL
Number of atoms26
Net Charge0
Forcefieldmultiple
Molecule ID576
Visibility Public
Molecule Tags

Molecular Dynamics (MD) Files

Topology Information

Force Field Version53A5 (IFP53A5.dat)
Upload Date2009-09-25 21:38:16
Literature ReferenceLink

Affiliated Pre-Equilibrated Systems

Author Name Description Link
Oostenbrink, Villa, Mark and V ... 512 ethyl glycol dipropanoate 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 
8099 None - 3218 0 Manual* N/A Compare with
30988 None - 1456 0 Template N/A Compare with
5814 None - 381 1 Manual* N/A Compare with
2276 None - 363 -2 Manual* N/A Compare with
4604 None - 217 0 Manual* N/A Compare with
21025 None - 209 -4 Manual* N/A Compare with
1771 None - 186 -1 Manual* N/A Compare with
2280 None - 186 -1 Manual* N/A Compare with
2166 None - 186 -1 Manual* N/A Compare with
3924 None - 176 0 Manual N/A Compare with
4013 None - 176 0 Manual* N/A Compare with
2109 None - 171 -2 Manual* N/A Compare with
1555 None - 167 0 Manual* N/A Compare with
4579 None - 161 -8 Manual* N/A Compare with
4578 None - 161 -8 Manual* N/A Compare with
4582 None - 161 -8 Manual* N/A Compare with
4593 None - 161 -8 Manual* N/A Compare with
1510 None - 161 0 Manual* N/A Compare with
1538 None - 161 0 Manual* N/A Compare with
4592 None - 161 -8 Manual* N/A Compare with
4581 None - 161 -8 Manual* N/A Compare with
4580 None - 161 -8 Manual* N/A Compare with
5810 None - 156 -12 Manual* N/A Compare with
1554 None - 155 0 Manual* N/A Compare with
1553 None - 155 0 Manual* N/A Compare with
1587 None - 155 0 Manual* N/A Compare with
1551 None - 153 0 Manual* N/A Compare with
1572 None - 153 0 Manual* N/A Compare with
1532 None - 149 0 Manual* N/A Compare with
1581 None - 149 0 Manual* N/A Compare with
1586 None - 149 0 Manual* N/A Compare with
1552 None - 149 0 Manual* N/A Compare with
1525 None - 147 0 Manual* N/A Compare with
1571 None - 147 0 Manual* N/A Compare with
1590 None - 147 0 Manual* N/A Compare with
1578 None - 144 0 Manual* N/A Compare with
1579 None - 143 0 Manual* N/A Compare with
1526 None - 143 0 Manual* N/A Compare with
1540 None - 143 0 Manual* N/A Compare with
1564 None - 143 0 Manual* N/A Compare with
1556 None - 143 0 Manual* N/A Compare with
18675 None - 140 -3 Manual N/A Compare with
18623 None - 139 -3 Manual N/A Compare with
1577 None - 138 0 Manual* N/A Compare with
1507 None - 138 0 Manual* N/A Compare with
1584 None - 137 0 Manual* N/A Compare with
1563 None - 137 0 Manual* N/A Compare with
1524 None - 137 0 Manual* N/A Compare with
1558 None - 137 0 Manual* N/A Compare with
1539 None - 137 0 Manual* N/A Compare with
1591 None - 137 0 Manual* N/A Compare with
1506 None - 134 0 Manual* N/A Compare with
1511 None - 131 0 Manual* N/A Compare with
1557 None - 131 0 Manual* N/A Compare with
1589 None - 131 0 Manual* N/A Compare with
5471 None - 130 -10 Manual* N/A Compare with
1505 None - 130 0 Manual* N/A Compare with
1576 None - 129 0 Manual* N/A Compare with
1566 None - 129 0 Manual* N/A Compare with
3947 None - 127 -1 Manual N/A Compare with
5639 None - 127 0 Manual N/A Compare with
1570 None - 125 0 Manual* N/A Compare with
1562 None - 125 0 Manual* N/A Compare with
1583 None - 125 0 Manual* N/A Compare with
1588 None - 125 0 Manual* N/A Compare with
1574 None - 123 0 Manual* N/A Compare with
1560 None - 123 0 Manual* N/A Compare with
1561 None - 119 0 Manual* N/A Compare with
1567 None - 119 0 Manual* N/A Compare with
1582 None - 119 0 Manual* N/A Compare with
1503 None - 118 0 Manual* N/A Compare with
4602 None - 113 0 Manual* N/A Compare with
7282 None - 113 0 Manual* N/A Compare with
1565 None - 113 0 Manual* N/A Compare with
4603 None - 113 0 Manual* N/A Compare with
5182 None - 110 -8 Manual* N/A Compare with
6871 None - 108 0 Manual* N/A Compare with
1502 None - 106 0 Manual* N/A Compare with
9643 None - 103 1 Manual N/A Compare with
2018 None - 90 -1 Manual* N/A Compare with
6252 None - 89 0 Manual* N/A Compare with
7283 None - 87 1 Manual* N/A Compare with
1733 None - 81 0 Manual* N/A Compare with
1736 None - 80 0 Manual* N/A Compare with
5031 None - 78 0 Manual* N/A Compare with
2694 None - 77 -3 Manual N/A Compare with
1738 None - 77 0 Manual* N/A Compare with
2921 None - 75 -2 Manual N/A Compare with
1731 None - 74 0 Manual* N/A Compare with
1732 None - 73 0 Manual* N/A Compare with
7284 None - 71 1 Manual* N/A Compare with
7281 None - 62 1 Manual* N/A Compare with
4213 None - 61 0 Manual N/A Compare with
5100 None - 58 -6 Manual* N/A Compare with
5181 None - 56 -6 Manual* N/A Compare with
2919 None - 52 -1 Manual N/A Compare with
18621 None - 49 -3 Manual* N/A Compare with
18660 None - 49 -3 Manual* N/A Compare with
18619 None - 49 -3 Manual N/A Compare with
18620 None - 49 -3 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)