Improve the gmx_MMPBSA_ana documentation

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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Improve the gmx_MMPBSA_ana documentation #121

Closed Valdes-Tresanco-MS closed 2 years ago

Valdes-Tresanco-MS commented 2 years ago

The way to execute gmx_MMPBSA_ana is somewhat masked and it is not entirely clear how to do it. It only appears in the section Running gmx_mmpbsa_ana however, there is no reference to this section, instead, everything is sent to gmx_MMPBSA_ana the analyzer tool where it does not show how to run gmx_MMPBSA_ana

Valdes-Tresanco-MS commented 2 years ago

gmx_MMPBSA_ana has undergone many changes for version 1.5.0 so it needs to improve this part as well

Valdes-Tresanco-MS commented 2 years ago

Since this issue was resolved, I'll close it and leave #152 open explicitly for the v1.5.0 enhancement