On Tue, 4 Apr 2017 18:57:50 +0200 Alex <alexanderwie...@gmail.com> wrote:
> In relative binding free energy calculation via alchemical free > energy, I noticed that either the word "Decouple" or "Annihilate" is > used. What is the difference between them? Actually, this is typically used in the context of absolute free energies. The meaning depends on the author, see e.g. http://www.alchemistry.org/wiki/Decoupling_and_annihilation > When should we use which? See above. In any case, make sure that you explain what your intended meaning is. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
