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ContextCache.get_context() takes forever to run #723

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AnthonyDavolio01 opened this issue Jan 25, 2024 · 1 comment

AnthonyDavolio01 commented Jan 25, 2024

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

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

Contributor

mikemhenry commented Jan 26, 2024

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

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