stop at_least_one_alchemical being treated multiple times
@@ -1951,8 +1951,11 @@ class AbsoluteAlchemicalFactory(object):
# Pair of interacting alchemical regions, therefore they are both alchemical or neither alchemical.
both_alchemical = ((iatom in alchemical_atomsets[0] and jatom in alchemical_atomsets[1]) or
(jatom in alchemical_atomsets[0] and iatom in alchemical_atomsets[1]))
- at_least_one_alchemical = both_alchemical
only_one_alchemical = False
+ #The condition of at_least_one_alchemical is treated only once per single
+ # region so we don't repeat it when dealing with pairs of interacting regions.
+ at_least_one_alchemical = False
+
if use_exact_pme_treatment and both_alchemical and is_exception_chargeprod:
# Exceptions here should be scaled by lam0*lam1.
