Update GROMACS tools - Githubissues

galaxycomputationalchemistry / galaxy-tools-compchem

:mega: Galaxy Tools for Computational Chemistry

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Closed simonbray closed 4 years ago

simonbray commented 4 years ago

A few different changes:

updated GROMACS version to the latest 2020.2
removed all the huge test files, should be down to about half a MB now
a small change to the solvate tool allowing a salt concentration to be specified
made the gmx_sim tool GPU-capable
reformatted version numbers with TOOL_VERSION and GALAXY_VERSION tokens