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Overview
This section explains the rdf2pmfpair utility program. This program converts a radial distribution
function into a potential of mean force. The potential of mean force file is then suitable for
conversion into a tabulated pair potential using the forcefield program.
Compiling
rdf2pmfpair.F is a stand alone program so on a unix machine you would compile the code using a statement
similar to
gfortran rdf2pmfpair.F -o rdf2pmfpair.x
This will create the rdf2pmfpair.x executable which can then be run from the command line.
Features
When you run this program from the command line it will prompt you to enter the name of the
radial distribution function file that you wish to translate. It will then ask you the number of
lines of data in this file, the temperature, and the nonbonded cutoff.
This utility will then output a file named towhee_pmf that translates the radial distribution
function into a potential of mean force using
PMF(r) = -kB T ln[ g(r) ]
where PMF(r) is the potential of mean force and g(r) is the radial distribution function.
Return to the Utility Summary page
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