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Add setup_abfe and analyze_dhdl functionalities #28

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lmacaya wants to merge 2 commits into deGrootLab:develop from lmacaya:develop

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.

lmacaya added 2 commits

August 25, 2022 10:51


          Modifications to setup_abfe and analyze_dhdl

dccd63d


          Fix default salt concentration

b35827c

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