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RashmiKumari / g_mmpbsa

MM-PBSA method for GROMACS. For full description, please visit homepage:
http://rashmikumari.github.io/g_mmpbsa/
GNU General Public License v3.0
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Can't reproduce the full output of the tutorial #13

Closed hectormartinezdev closed 6 years ago

hectormartinezdev commented 6 years ago

Hey! I've downloaded the tutorial and run the bash inside it and it's not generating certain output that comes with the tutorial.

Anyone knows something?

Thank you!

rjdkmr commented 6 years ago

Which outputs are missing or different? The output in tutorials were generated using Gromacs-4.5.x versions.

hectormartinezdev commented 6 years ago

The calculations are fine, but the plots, summaries, subunits, etc. are not generated. Only the XVGs.

rjdkmr commented 6 years ago

Yes, those are generated manually, therefore not included in the tutorial data. Commands are provided in the tutorial, and you can generate these files with these commands.

hectormartinezdev commented 6 years ago

Ah! I will take a better look, thank you :)