OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials

Eastman P, Galvelis R, Peláez RP, Abreu CRA, Farr SE, Gallicchio E, Gorenko A, Henry MH, Hu F, Huang J, Krämer A, Michel J, Mitchell J, Pande VS, Rodrigues JPGLM, Rodriguez-Guerra J, Simmonett AC, Swails J, Turner P, Wang Y, Zhang I, Chodera JD, De Fabritiis G, Markland TE
Journal of Physical Chemistry B [DOI] [website] [code]

We present OpenMM 8, which includes GPU-accelerated support for simulating hybrid ML/MM systems that use machine learning (ML) potentials to achieve high accuracy with minimal loss in speed.