I mainly write programs for my research in order to
process and analyze molecular simulation results. Most are not available
publicly, but I have written several utilities and libraries to aid in
analysis. I have also written programs for using machine learning techniques
such as principal components analysis and diffusion maps.
Here is a selection of coding projects, programs, and libraries that I have made
publicly available. All of these are hosted on my Github site.
libgmxcpp - C++ toolkit for use in reading in and analyzing Gromacs files
libdcdfort - Modern Fortran toolkit for analyzing DCD ouptut from LAMMPS simulations