GitHub - dlukauskis/funnel_maker: Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.

dlukauskis / funnel_maker Public

Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.

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Name		Name	Last commit message	Last commit date
Latest commit History 4 Commits
__pycache__		__pycache__
figures		figures
input		input
center_of_mass.py		center_of_mass.py
draw_funnel.py		draw_funnel.py
fun-metaD-result_analysis_example.ipynb		fun-metaD-result_analysis_example.ipynb
funnel_maker.py		funnel_maker.py
funnel_maker_tutorial.ipynb		funnel_maker_tutorial.ipynb