Package name: Dioxane

Package ID: 2802
Force-field: AMBER/GAFF | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:35
Modified at 2016-09-03 23:10:35

Abstract

The topology was generated using AmberTools15, following the protocol described at http://ambermd.org/tutorials/basic/tutorial4b/ with AM1-BCC charges, and subsequently converted into Gromacs format using ACPYPE.

Chemical structure
General view

 Detailed view

References

No citations associated with these parameters.

Reference validation values

These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).

Files and history

All deposited versions are available and can be downloaded individually. Higher version numbers are more recent. Files that changed between versions can be identified by differing SHA1 hash checksums.

Version 1 created at 2016-09-03

Score 1/5 "These parameters are not validated yet"

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:10:35 | Modified at 2016-09-03 23:10:35 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL4_040_1.itp 6fd4b725badfc72d638c29ff863325b680ee3b13
Topology SAMPL4_040_1.top d47fc6a76bd409c2c30ee092de48ac7faa7c3048
Structure SAMPL4_040_1.pdb fd58efee5f15195899ffcb03cf59a726b52491ae

Compound details
Ligand code UNL
Molecule identifier 1124F848A5D698CE
Displayed name Dioxane
Canonical IUPAC name 1,2-dioxane
Formula C4H8O2
Molecular weight 88.11
Charge 0
Number of atoms 14
SMILES C1OOCCC1
PubChem CID 138570
CAS RN —
Other names Dioxane • 1,2-Dioxane • o-Dioxane

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source Antechamber/ACPYPE

Ligandbook is described in

Jan Domański, Oliver Beckstein, Bogdan I. Iorga; Ligandbook: an online repository for small and drug-like molecule force field parameters, Bioinformatics, Volume 33, Issue 11, 1 June 2017, Pages 1747–1749, https://doi.org/10.1093/bioinformatics/btx037

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