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Valdes-Tresanco-MS / gmx_MMPBSA

gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.
https://valdes-tresanco-ms.github.io/gmx_MMPBSA/
GNU General Public License v3.0
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[Question]: Is there a way to monitor the progress? #403

Closed avinashkarkada closed 1 year ago

avinashkarkada commented 1 year ago

Is there a way to monitor the progress?

The g_mmpbsa had a workaround where plotting the xvg file being generated gave an idea about the progress of the calculations. So, is there any way we could do the same in gmx_MMPBSA?

marioernestovaldes commented 1 year ago

In the latest versions of gmx_MMPBSA, you can track the progress of the calculations... please, update gmx_MMPBSA and let us know if that solves the issue

avinashkarkada commented 1 year ago

Thank you