Closed IAlibay closed 1 week ago
pinging @hannahbaumann
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
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
OpenMM now supports non-cubic boxes, we should see if we could pass this as a user input (through SolventComponent?).