Mountain View
biomedical and healthCAre Data Discovery Index Ecosystem
help Advanced Search
Title: Methanol-Water Mixtures Obtained With The Opls Force Field And Spce Water Model      
dateReleased:
04-25-2017
privacy:
information not avaiable
aggregation:
instance of dataset
dateCreated:
04-25-2017
refinement:
raw
ID:
doi:10.5281/ZENODO.567867
creators:
Caro, M.A.
availability:
available
types:
other
description:
These are Gromacs trajectories, 20 ps each, with MD information corresponding to pure water (one trajectory), methanol (one trajectory), and 2:1 molar mixtures of the two (10 trajectories). The pure water system contains 800 molecules, pure methanol contains 400 molecules, and each of the mixtures contains 400 water molecules and 200 methanol molecules. The force field employed is OPLS and water was simulated with the rigid SPCE model. These trajectories are made available with the main purpose of being used to run one of the DoSPT tutorials: http://dospt.org/index.php/Tutorial_2:_entropy_of_mixing_of_methanol%2Bwater
accessURL: https://doi.org/10.5281/ZENODO.567867
storedIn:
Zenodo
qualifier:
not compressed
format:
HTML
accessType:
landing page
authentication:
none
authorization:
none
abbreviation:
ZENODO
homePage: https://zenodo.org/
ID:
SCR:004129
name:
ZENODO

Feedback?

If you are having problems using our tools, or if you would just like to send us some feedback, please post your questions on GitHub.