We develop and maintain the Weighted Ensemble Simulation Toolkit with Parallelization and Analysis (WESTPA), which is an open-source, highly scalable framework for carrying out extended-timescale simulations of rare events with rigorous kinetics.
We have also developed open-source software for the following:
Configuring plots based on data from both MD simulation and NMR spectroscopy
Ramachandran plots from umbrella sampling MD simulations
Testing the compatibility of color schemes with various types of color blindness
A Python library for kernel density estimation in n-dimensional space, including support for weighted samples
Calculation of fluorine relaxation rates from MD simulations
Our other software projects can be found on the Chong Lab github repository