OpenMM 8 with Integrated Machine Learning Potentials
Published on November 2, 2023
Acellera's CEO Gianni de Fabritiis and Senior Scientist
Raimondas Galvelis are core contributors to OpenMM, the
leading open-source molecular modeling package. Since 2020,
ACEMD is built with OpenMM.
We're happy to announce the release of
OpenMM 8. A key highlight is its machine learning integration, a major
innovation we at Acellera had already developed for ACEMD
last year.
Acellera's ML Contribution
Our engineering effort has enabled OpenMM to seamlessly incorporate PyTorch models into simulations, enhancing accuracy and efficiency. With this integration, researchers can tailor simulations more precisely than ever before.
Optimized Performance
Leveraging optimized CUDA kernels and custom PyTorch operations, OpenMM 8 delivers rapid simulations without compromising accuracy. A testament to Acellera's commitment to advancing molecular dynamics.
Read the full publication here.