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MCCCS Towhee (rdf2pmfpair)

 

 

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 may be compiled using the Utility Makefile
      cd /towheebase/Utils
      make rdf2pmfpair
    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

 


Send comments to: Marcus G. Martin
Last updated: June 11, 2009