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Solvate with non-cubic boxes

Open IAlibay opened this issue 2 years ago • 3 comments
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OpenMM now supports non-cubic boxes, we should see if we could pass this as a user input (through SolventComponent?).

IAlibay avatar Oct 25 '23 09:10 IAlibay

pinging @hannahbaumann

IAlibay avatar Oct 25 '23 09:10 IAlibay

As a sanity check, could we first quickly check for a sample set of protein structures (PLB?) how much solvent we can avoid adding and as a post-step quickly check that the benchmarking figures are agreeing with this being quicker.

I'm also curious if aligning the protein's gyration tensor along box primary vectors would help here

richardjgowers avatar Oct 25 '23 09:10 richardjgowers

Can we get a review on this (really the associated PR) sometime soon? @IAlibay @hannahbaumann Low priority though. [] Work out if it makes sense [] Try it out on a few systems

jameseastwood avatar Jun 10 '24 18:06 jameseastwood