Results for the examples provided (SARS-CoV-2 main protease)

[Shubhangi1397]

Hi everyone,
I have recently installed gmx|_MMPBSA to predict the binding free energy from GROMACS output files. I recently ran the test examples as per the documentations provided.

I was wondering if there are results that are available for the examples particularly the SARS-CoV-2 main protease example (protein-ligand comples). I got the interaction energy graphs but don't really know if they are right as per the tutorial.

Many thanks.

Shubhangi

[marioernestovaldes]

Results are not available at the time although we plan to include the output files in the tutorials at some point... Anyway, the tutorial is designed to show that gmx_MMPBSA works and can process complex systems...