RMC

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A C++ implementation of the Reverse Monte Carlo algorithm

 

This is a C++ implementation of the Reverse Monte Carlo algorithm for deriving structures of disordered materials from mainly diffraction data, but additional information as EXAFS data and different constraints can be used as well.

What is RMC good for?

If you have neutron or X-ray diffraction data for disordered materials as liquids, or amorphous solid materials, and you are interested in their structure, then you can build 3-D structural models with RMC in good agreement with the experimental data. To learn more about RMC, visit the References page.

RMC code provided here is not applicable for crystalline materials!

If you have small angle neutron scattering data (SANS), then visit the RMCSANS website.

History of RMC++

There were several codes for the RMC algorithm before RMC++.

The original RMC++ programme has been written by Guillaume Evrard, in 2003 with the help of László Pusztai at the
Research Institute for Solid State Physics and Optics of the Hungarian Academy of Sciences, Budapest
with the support of the FP5 Fifth Research Training and Development Framework Programme of the European Commission.

The code development from 2004 was made by Orsolya Gereben.

Announcement: A new, enhanced version of the code is available, it is called RMC_POT++ version 1.0.

The starting point for RMC_POT was the unification of the latest version of RMC_new and RMC_multi. So there is only one code from now on, and compiler options regulate the building of the code (whether the code is compiled for multi-threaded or consecutive execution, and some additional features). The main new features are:

Ø      usage of non-bonded and bonded potential

Ø      local invariance calculation

 

The detailed description how to use the new code can be found here.

All the functionality of RMC_new and RMC_multi is still available in RMC_POT. The same format input files used by RMC_new and RMC_multi can still be used, except the binary coordinate file, and there can be new parameters in the parameter file to use the new functionalities.

The last version of RMC_new and RMC_multi can be downloaded form here, but it is no longer supported!

 

If you use RMC++_new or RMC++_multi or RMC_POT please cite:

Gereben, O., Jóvári, P., Temleitner, L., Pusztai, L.: "A new version of the RMC++ Reverse Monte Carlo programme, aimed at investigating the structure of covalent glasses", Journal of Optoelectronics and Advanced Materials, 9 (2007, 10), 3021-3027.

The article is available on the Internet: http://inoe.inoe.ro/joam/index.php?option=magazine&op=view&idu=953&catid=18 .

(If this link does not show the article, than choose Current volume/Volume 9. ISS. 10 on the page displayed and the 8-th article will be the RMC paper.)

 

How to use RMC_POT++

A new, comprehensive manual describing the functionalities and usage of the RMC_POT programme was written. If you want to use any of the new features, read the manual first.

If you want to use only the functionalities already present in RMC_new and RMC_multi 1.6.1, then see page Quick start.

What's on the RMC++ web site?

At the moment, you will find

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Page created by Orsolya Gereben

Last modified 0/09/2009 by Orsolya Gereben
(comments welcome!)