RMCProfile

 

RMCProfile can determine local structure and average atomic arrangements in a range of materials, including amorphous and polycrystalline materials, using a Reverse Monte Carlo algorithm.

The current version of RMCProfile results from a collaboration between scientists at ISIS, SNS, University of Cambridge, University of Oxford, Queen Mary University of London & NIST

Documentation

  • RMCProfile website
  • RMCProfile information from NIST
  • Publication: V. Krayzman, I. Levin, J. C. Woicik, Th. Proffen, T. A. Vanderah, M. G. Tucker, “A Combined fit of total scattering and extended X-ray absorption fine structure data for local-structure determination in crystalline materials,” J. Appl. Cryst., 42 [5], 867 (2009)

 

Usage

 

To see what versions of RMCProfile are available type

module avail rmcprofile

To see what other modules are needed, what commands are available and how to get additional help type

module help rmcprofile

To use RMCProfile, include a command like this in your batch script or interactive session to load the rmcprofile module:

module load rmcprofile

Be sure you also load any other modules needed, as listed by the module help rmcprofile command.

 

 

 

 

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