Preparation
Preparation needed to use Simulation Foundry, Version 1.5.
Please read the manual before working with this Simulation Foundry.
Pay careful attention to the installation instructions.
Note the known issues.
SEEK ID: https://fairdomhub.org/assays/1146
Experimental assay
Projects: Simulation Foundries
Investigation: hidden item
Study: Simulation Foundry for Methanol-Water Mixtures
Assay position:
Assay type: Instructions
Technology type: Technical Computer Installation
Organisms: No organisms
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Creators and Submitter
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Created: 24th Oct 2019 at 07:57
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
Follow the instructions in this file to get the necessary software packages to run the Simulation Foundry Version 1.5.
This is a list of errors that can be produced if the Simulation Foundry is not used correctly - the messages are cryptic, hopefully the file is helpful to some.
Creator: Gudrun Gygli
Submitter: Gudrun Gygli
Manual to Simulation Foundry Version 1.5.
Creator: Gudrun Gygli
Submitter: Gudrun Gygli
OPLSAA force field used by GROMACS on the BINAC Supercomputer (chem/gromacs/5.1.4-gnu-4.9, https://wiki.bwhpc.de/e/Category:BwForCluster_BinAC )
Creator: Gudrun Gygli
Submitter: Gudrun Gygli
Screenshot of the directory structure required for the Simulation Foundry.
Creator: Gudrun Gygli
Submitter: Gudrun Gygli
