search

choderalab / openmmtools

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
http://openmmtools.readthedocs.io
MIT License
252 stars 81 forks source link

ContextCache.get_context() takes forever to run #723

Open AnthonyDavolio01 opened 10 months ago

AnthonyDavolio01 commented 10 months ago

https://github.com/choderalab/openmmtools/blob/cbff4c8391f56d62f4bd5f0813916cab4c2eea45/openmmtools/mcmc.py#L330C45-L330C56

Because of this, your package is unusable for large proteins.

mikemhenry commented 10 months ago

Can you provide some more detail? Can you share your script and inputs? How large of a protein are you trying to simulate?