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A collection of Jupyter notebooks and tools for analyzing water behavior and protein-ligand interactions from molecular dynamics (MD) simulations. Includes scripts for water residence time, density mapping, contact analysis, and visualization using MDAnalysis.
For the application of standardized Schoeller diagrams, we have developed a plot tool that allows standardized Schoeller diagrams to be plotted with minimal effort and only one command in the Matlab programming environment.
C program that analyzes water temperature samples in Kelvin, converts them to Celsius and Fahrenheit, determines physical state, and computes useful statistics.