If you’re interested in a simple way to optimize throughput when running openfe quickrun on GPUs, take a look at this recent blogpost from Darren Hsu, David Clark, and Janet Paulsen on NVIDIA’s technical blog:
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Maximizing Throughput with NVIDIA MPS
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The Free Energy of Everything: Benchmarking OpenFE
Check out Josh Horton’s post on the OMSF blog about our benchmarking efforts in progress: https://blog.omsf.io/the-free-energy-of-everything-benchmarking-openfe/
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Bespoke Force Field Parameters in OpenFF for RBFE Calculations
Science Update February 04, 2025
Our default force field, OpenFF “Sage,” works well on a wide variety of organic molecules relevant to drug design. However, projects involving more exotic functional groups may be limited by low force field accuracy. To address these challenging cases, the Open Force Field Intitiative provides a tool, “BespokeFit,” for generating custom parameters for the specific chemistry of a target molecule. These custom (or “bespoke”) parameters can now be used in RBFE calculations in OpenFE.