[gmx-users] Entropic effects in PMF at zero distance
roinato at mail.ru
Thu Sep 12 16:50:04 CEST 2019
The formula (5.283) from PDF manual or (3) in http://manual.gromacs.org/documentation/current/reference-manual/special/free-energy-implementation.html#potential-of-mean-force
is obviously incorrect at r=0 for non singular potential (f.e. if "r" is the distance between COMs of two molecules, one of them having cavity at its center). Resulting PMF must be finite at r=0 in contradiction with formula above. Is right variant for the correction of constraint influence for that case exits in literature?
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