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@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.

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