RMC
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A C++ implementation of the
Reverse Monte Carlo algorithm
|
25.03.2013:
NEW VERSION, RMC_POT 1.3.0 IS AVAILABLE !!!
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.
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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.
The code development from 2004 was made by Orsolya Gereben.
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.
A new, enhanced version of the code is available, it is called RMC_POT++.
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:
·
usage
of non-bonded and bonded potential
·
local
invariance calculation
The detailed
description how to use the new code can be found in the RMC_POT user
guide.
Announcement: RMC_POT version 1.3.0 is available on the
download page.
Main change to version 1.2.0 is the modification
of the potential-using simulation, see description here.
Previously, in version 1.2.0
·
the possibility to be used for the simulation of spherical particles without periodic boundary condition
was included;
·
the vibrational motions of the atoms can be
accounted for;
·
the quadratic renormalization was upgraded to cubic renormalization of the g(r), neutron and X-ray
data sets
were introduced.
The new developments were supported by Professor Valeri Petkov at the
Central Michigan University, Mt. Pleasant, MI, USA.
Descriptions of RMC_POT
versions 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 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, (2007, 10), 9, 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, then choose
Current volume/Volume 9. ISS. 10 on the page displayed and the 8-th article
will be the RMC paper.)
If you use RMC_POT++ with
local invariance calculation features, please cite:
Gereben O., Pusztai, L.: ”Extension of the invariant environment refinement technique + reverse
Monte Carlo method of structural modelling for interpreting experimental
structure factors: The cases of amorphous silicon, phosphorus, and liquid
argon”; J. Chem. Phys., (2011), 135, 084111.
If you use RMC_POT++
with potential calculation please cite:
Gereben O., Pusztai, L.: ”RMC_POT, a computer code for Reverse Monte Carlo modeling
the structure of disordered systems containing molecules of arbitrary
complexity”;
J. Comp. Chem. (2012), 33, 2285, DOI: 10.1002/jcc.23058.
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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.
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What's on the RMC++ web site? |
At the moment, you will
find
- a short description of the RMC algorithm
- downloads of
RMC++ packages for Windows and Linux operating systems (executables and
source code)
- description of how to start RMC quickly
- commented examples
of applications
- how to customize RMC++ for implementation
of molecular moves.
- comments on special
topics relevant to the RMC algorithm and RMC++.
- the full documentation
for RMC++
- RMC++ references and
links
- How to contact us
Page created by Orsolya
Gereben
Last modified 25/03/2013