OpenFreeEnergy / OpenFreeEnergy/openfe

Barostat frequency should be optional

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#712 8 comments 0 reactions 1 assignee View on GitHub

@hannahbaumann is already working on this.

Since Feb 16, 2024.

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Python
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3d 9h
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Description

Given that gas phase calculations don't use barostats, then it might make sense to make the barostat frequency optional?

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