Skip to content

Conversation

@lmacaya
Copy link

@lmacaya lmacaya commented Aug 25, 2022

Hi. This PR is just minor modifications.

  • analysis.py: Label in wplot.png is based on the units given to plot_work_dist and a smoother distribution with a minor step.
  • gmx.py: Support for gmx_mpi or gmx installation.
  • analyze_dhdl.py: work values for wplot are in agreement with requested units in the flag --units.
  • setup_abfe.py: add custom ions and salt concentration.

Looking forward to your feedback. Regards!

LM.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

1 participant