SIMULATIONS_V1.5 Version 1
Master Bash script to launch Molecular Dynamics when running the Simulation part of Simulation Foundry. Make sure you followed "Preparations" instructions! Read the Manual!
SEEK ID: https://fairdomhub.org/sops/392?version=1
Filename:
SIMULATIONS_V1.5.sh
Format: shell script
Size: 4.6 KB
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Creators and Submitter
Views: 1566 Downloads: 113
Created: 24th Oct 2019 at 09:21
Last updated: 7th Nov 2019 at 12:28
AttributionsNone
Version History
Version 1 (earliest) Created 24th Oct 2019 at 09:21 by Gudrun Gygli
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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
This is the simulation 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.
Submitter: Gudrun Gygli
Assay type: Molecular Dynamics
Technology type: All-Atom
Investigation: 1 hidden item
