Potential of Mean-Force¶
Another useful structural property is the potential of mean-force (PMF). This property provides an energetic measurement of the binding strength between atomic species. This property allows for a direct analysis of the changes in binding strenght with respect to changing conditions. The potential of mean force is related to the radial distribution function (RDF) by
Implementation¶
In MDSuite, the potential of mean force is calculated directly from the RDF. In order to extract a scalar value from the PMF, we must find the minimum of the RDF and determine the PMF at that location. This is done applying a SavGol filter to smooth the RDF, before a peak finding algorithm is applied to determine the peaks in the RDF. These peaks are used as boundaries for a Golden-Section search which determines the minimum of the RDF. The radius of this minimum is then used to evaluate the PMF for the system.