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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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Update env.yml #532

Closed pritampanda15 closed 2 months ago

pritampanda15 commented 3 months ago

python=3.10 does not seem to be compatible with pandas=1.2.2. So update it to python=3.9