[gmx-users] Alchemical free energy

Hannes Loeffler Hannes.Loeffler at stfc.ac.uk
Tue Apr 4 19:44:36 CEST 2017

On Tue, 4 Apr 2017 18:57:50 +0200
Alex <alexanderwien2k at 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.

> When should we use which?

See above.  In any case, make sure that you explain what your intended
meaning is.

More information about the gromacs.org_gmx-users mailing list