BLUES-water-hopping
Provided are figures, tables, and supplementary documents for the "Enhancing Water Sampling of Buried Binding Sites Using Nonequilibrium Candidate Monte Carlo" paper. Supplementary documents include code, scripts and input files for running the simulations.
What's Here
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Figures-and-Tables/
: This folder contains the figures, plots, and table used in the paper. -
SI/water-hopping-supplementary-documents/
:SI-tables/
: Folder containing tables as reported in the water darting SI.scripts/
: Folder containing example scripts used for MD and BLUES simulations.input-files/
: Folder containing the system input files in AMBER format.