Analysis Version 1.5
This is the analysis part of the Simulation Foundry, Version 1.5.
Download and unpack the zip file and the .sh bash script. Copy them into a folder which has a meaningful name. Launch the bash script, following the instructions in the manual.
Make sure you followed the instructions in "Preparation" before running this.
SEEK ID: https://fairdomhub.org/assays/1149
Modelling analysis
Projects: Simulation Foundries
Investigation: hidden item
Study: Simulation Foundry for Methanol-Water Mixtures
Assay position:
Biological problem addressed: various analyses of molecular dynamics simulations
Organisms: No organisms
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Creators and Submitter
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Created: 24th Oct 2019 at 09:31
Last updated: 7th Nov 2019 at 12:28
Related items
https://orcid.org/0000-0001-9119-1778Polyglot European Scientist. I thrive working in interdisciplinary environments combining the study of enzyme reactions and mechanisms with bioinformatics, molecular modelling, automated data analysis and data stewardship.
Programme: This Project is not associated with a Programme
Public web page: Not specified
Determination of thermophysical properties (densities, diffusion coefficients, energy contributions) of different methanol-water mixtures using molecular dynamics simulations.
Submitter: Gudrun Gygli
Investigation: 1 hidden item
Assays: Analysis Version 1.5, Preparation, Results, Simulation Version 1.5
Master Bash script to launch Molecular Dynamics when running the Analysis part of Simulation Foundry. Make sure you followed "Preparations" instructions! Read the Manual!
Creator: Gudrun Gygli
Submitter: Gudrun Gygli
Scripts and Input Files for Analysis V1.5
Creator: Gudrun Gygli
Submitter: Gudrun Gygli
