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Unveiling Metadynamics: A Beginner’s Guide to Mastering PLUMED (Part 1 of 3)
A beginner’s guide to mastering PLUMED (Part 1 of 3) Don Robert Stimpson · Follow Published in Towards Data Science · 10 min read · Jun 22, 2024 — DALL-E-generated cover image In computational chemistry and molecular dynamics (MD), understanding complex systems sometimes requires analysis beyond what is provided by your MD engine or a visualization in VMD. I personally work with atomistic simulations of biological molecules, and they’re pretty friggin’ big. And with the
Don Robert Stimpson
July 10, 2024