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openmm / openmm-ml

High level API for using machine learning models in OpenMM simulations
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is single precision required? #10

Closed dominicrufa closed 3 years ago

dominicrufa commented 3 years ago

@peastman , in looking at the anipotential.py, i noticed that you are hardcoding single precision. is this a requirement/will it cause artifacts if I am using mixed precision on a GPU?

peastman commented 3 years ago

That's because the model uses single precision. Possibly there's a way to get TorchANI to build a double precision model. I haven't looked into that.

In mixed precision mode, we generally compute all forces in single precision, so this is consistent with how that usually works.