In most of my research, I write my own simulations. However, for projects involving biomolecules, I tend to use software packages that can take advantage of resources like graphics processing units. I also have worked with the team that develops Gromacs on large-scale biomolecular simulation software. I was significantly involved in the development of the Copernicus software package, which efficiently distributes Gromacs simulations among heterogeneous compute resources.

I make my code available on GitHub and GitLab.

Software Projects

Trajectory Estimators Flexible C++ library for dynamical computation of the density of states.

Shelfrich A library for monte carlo simulations of thin elastic shells.

PDBTools A simple, efficient library for parsing and analyzing protein data bank files (PDBs) written in the functional programming language Haskell.

SnReps A small Haskell library implementing a partially applicable generalized Fast Fourier Transform on the representations of the symmetric group.

Demos

2D Ising Model