Software

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

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