oplsaa.ff Version 1
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 )
SEEK ID: https://fairdomhub.org/documents/314?version=1
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oplsaa.ff.zip
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Created: 24th Oct 2019 at 09:38
Last updated: 7th Nov 2019 at 12:28
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Version 1 (earliest) Created 24th Oct 2019 at 09:38 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
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.
Submitter: Gudrun Gygli
Assay type: Instructions
Technology type: Technical Computer Installation
Investigation: 1 hidden item
