Python implementation of the multistate Bennett acceptance ratio (MBAR)

Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.

A tool for visualizing MD data

Project to understand the dynamics of a 2D mickey-mouse like trimer molecule

SIMTization for Force Calculation of Lennard-Jones Potential

Bash shell scripts that process GROMACS files for automating a series of molecular-dynamics (MD) simulations on NERSC supercomputer.

Analysis postprocessing utilities for my molecular dynamics simulations of LiTFSI-Ether mixtures