Post

RNMC ("Reaction Network Monte Carlo") began as a fork of the venerable SPPARKS package but matured into an independent package. RNMC distinguishes itself in two main ways: 1) easy, SQLite-based input and output (great for automation); and 2) a modular design based around a small core library. 2/6

18/12/24, 1:28 pm0 reposts0 likes

Daniel (with a tiny bit of help from me) initially implemented the Gillespie algorithm for well-mixed reacting systems (GMC, for "Gillespie Monte Carlo"). Then, Eric Sivonxay included NPMC ("NanoParticle Monte Carlo") to study energy dynamics and photophysics in core-shell nanoparticles. 3/6

Finally, former SULI intern Laura Zichi (now a PhD student @harvardseas.bsky.social w/ Boris Kozinsky) worked with me to design and implement LGMC ("Lattice-Gillespie Monte Carlo") for simulations of systems at solid-fluid interfaces. Laura also did the hard work of cleaning up and unifying RNMC 4/6

I love, love, love JOSS, a Diamond Open Access journal that embraces open peer review, scientific software, and makes publishing painless through integration with Git/GitHub. I'm so proud that RNMC found a home there! 5/6