Triple-hybrid topology?

From: Tristan Croll (tristan.croll_at_qut.edu.au)
Date: Tue Oct 06 2015 - 19:26:07 CDT

Hi all,

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.

Thanks,

Tristan

This archive was generated by hypermail 2.1.6 : Thu Dec 31 2015 - 23:22:06 CST