From: Tristan Croll (tristan.croll_at_qut.edu.au)
Date: Tue Oct 06 2015 - 19:26:07 CDT
It seems reasonably simple in principle, but how difficult would it be to generate an alchemical hybrid topology with three states? I take it this would require a few changes to alchemify? My reason is somewhat trivial in some ways: I'd like to have a histidine topology in which I can switch between the three protonation states without having to mutate and regenerate the PSF/PDB.
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