[gmx-users] PMF and RDF

sujithkakkat . sujithks58 at gmail.com
Tue Dec 9 07:39:52 CET 2014

Dear all,

     I read in *Phys. Chem. Chem. Phys., 2009, 11, 10427-10437*, that the
radial distribution function is directly related to Potential of mean force
through RDF=exp(-PMF/kT).

     My question is why would someone worry about computing PMF in a simple
case like interaction between two small solute molecules in water , along
the intermolecular distance, when one can get the RDF between the solutes ,
which I believe is easier than PMF calculation.

      Another article *Biophysical Chemistry 101-102 (2002), 295-307 *reports
PMF between solute molecules from Monte Carlo simulations. Why not just
find RDF.



More information about the gromacs.org_gmx-users mailing list