Package name: Dioxane

Package ID: 246
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:04:08
Modified at 2016-09-03 23:04:08


The topology was generated using MOL2FF, using the original OPLS-AA force field parameters, which corresponds to the protocol P1 from Beckstein et al. (J Comput Aided Mol Des, 2014, 28, 265-276).

Chemical structure

General view

Detailed view


Authors: Beckstein O, Fourrier A, Iorga BI
Title: Prediction of hydration free energies for the SAMPL4 diverse set of compounds using molecular dynamics simulations with the OPLS-AA force field.
Journal: J Comput Aided Mol Des
Year: 2014 Mar
Volume: 28
Pages: 265-76
DOI: 10.1007/s10822-014-9727-1
Pubmed ID:   24557853

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

preprocessor output "grompp-compatible"
Created at 2016-09-03 23:04:08 | Modified at 2016-09-03 23:04:08 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL4_040_1.itp 8204961dfc6c3c6b6eccfebf7e3b94008630f903
Structure SAMPL4_040_1.pdb fbdaee7e052d47f4e8d74e34b325a525a6c9e302

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
PubChem CID 138570
Other names Dioxane • 1,2-Dioxane • o-Dioxane


Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (