Molly.jl - Molecular Dynamics in Julia

Explore molecular dynamics simulation in Julia with this conference talk on Molly.jl. Dive into the features and unique selling points of this package, which offers a complete Julia-based solution for molecular dynamics simulations. Learn about its modular design, extensibility, and compatibility with the JuliaMolSim ecosystem. Discover how Molly.jl supports differentiable molecular simulation, allowing for automatic differentiation to improve force fields and train neural networks. Gain insights into the package's applications in research, including biomolecular force field improvement and transport coefficient computation. Understand the challenges of competing with mature software while maintaining differentiability, and get a glimpse of future developments aimed at enhancing Molly.jl's capabilities for biomolecular simulation.

Molly.jl: Molecular dynamics in Julia | Greener | JuliaCon 2024