Gromacs wizard update
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The shipped gromacs version 2021.3 does not seem to be working on my Mac. Also, when using a custom version (tried 2021.3 and 2025.3) many options, like related to centering and pbc seems grayed out/unavailable. Would it be possible to release the source to the Gromacs wizard to the Github repo?
/Michael
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Dear @Michael-1 ,
Which version of SAMSON do you use? Could you please update to the latest SAMSON 2025 R3? In it, GROMACS Wizard ships the latest GROMACS 2025.3 and provides better support for two architectures on macOS.
Concerning disabled settings of GROMACS importers: some of them might be disabled if no additional files (topology, tpr) necessary for the execution of these options were provided. Or, if the shipped gmx executable does not work, or there is an issue with identifying the custom GROMACS version. I will check if there is an issue with identifying the custom version by importers and will let you know.
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Dear Michael,
I fixed the issue in the GROMACS importers (trajectories, .gro) on macOS that was causing the options to be disabled and was also affecting the GROMACS Wizard. Could you please check whether the GROMACS Wizard and loading of GROMACS trajectories now work for you?
