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Overview
This section describes 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 utlity.
Compiling
rdf2pmfpair is compiled using the Utility Makefile.
cd /towheebase/Utilsmake rdf2pmfpair
This creates the rdf2pmfpair executable that is 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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