Differentiable molecular simulation with Molly.jl
Molly.jl is a pure Julia package for molecular simulation with a variety of features and a flexible interface. It is being used to improve protein force fields with differentiable simulations. This talk will introduce the package, explain why differentiable simulations show promise and describe ongoing efforts to use Enzyme to take gradients through high-performance GPU kernels for force calculation. Challenges when differentiating through long simulations and related software will also be discussed.