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The R.I.N.G.S. method has been published !

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An article describing the new method implemented in the R.I.N.G.S. code to study the connectivity of topological networks using ring statistics
has been published in the journal "Computational Materials Science".

This article also presents the R.I.N.G.S. code and its features.
Users who consider to use the R.I.N.G.S. code for research purposes should refer to this publication:

S. Le Roux and P. Jund. Comp. Mat. Sci. , 49:70-83 (2010).

Last Updated on Thursday, 10 June 2010 10:18
 

The outputting system of the R.I.N.G.S. code

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This document is a guide to understand the outputting system of the R.I.N.G.S. code - [ !!! Not finished !!! ]

The result(s) of each calculation that can be run by applying the corresponding option in the R.I.N.G.S. code "options" file will be presented thereafter,
In a general way after a calculation a new directory is created and named based upon this calculation, in this new directory several files can be created to save the result(s) of the analysis:

  1. Evaluation of the radial distribution functions: the new "gr" directory
  2. Evaluation of the structure factor from FFT[g(r)]: the new "sq" directory
  3. Evaluation of the structure factor from the Debye equation: the new "sk" directory
  4. Evaluation of the radial distribution functions forom FFT[S(q) Debye]: the new "grfft" directory
  5. Evaluation of the mean square displacement MSD: the new "msd" directory
  6. Evaluation of the bond properties: the new "bonds" directory
  7. Evaluation of the angles distribution: the new "angles" directory
  8. Evaluation of the ring statistics: the new "rstat" directory
  9. Evaluation of the void statistics: the new "voids" directory
  10. Output of the OpenDX files: the new "dx" directory
Last Updated on Tuesday, 10 July 2012 03:06 Read more...
 

Visualization of the evolution of a quantity during the simulation

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The R.I.N.G.S. code allows the user to visualize in 3D the evolution of some quantities (g(r), S(q), bond angles distribution, dihedral angles distribution) during the simulation

  1. Activate the calculation of the chosen property for each step of the dynamic, or each configuration in the data file(s), in the "options" file
  2. Run the R.I.N.G.S. code
  3. Download the "3DrawDX" OpenDX module
  4. Using OpenDX open the "3DrawDX" module
  5. Browse and open the corresponding "property.dx" file in the directory named "MY_WORKING_DIRECTORY/dx/evol/property.dx"
Last Updated on Sunday, 15 November 2009 13:10 Read more...
 

Visualization of the material / molecule / crystal

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The R.I.N.G.S. code allows the user to visualize the structure studied using OpenDX.

  1. Activate the output of the OpenDX file in the "options" file
  2. Run the R.I.N.G.S. code
  3. Download the "ClonesDX" OpenDX module
  4. Using OpenDX open the "ClonesDX" module
  5. Browse and open the file named "MY_WORKING_DIRECTORY/dx/SYSTEM.dx"
Last Updated on Sunday, 15 November 2009 13:15 Read more...
 

Local atomic coordination properties

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Several properties related to the atomic bonds and angles between them can be computed using the R.I.N.G.S. code
In the R.I.N.G.S. code the existence or the absence of a bond between two atoms i of species α and j of species β is determined by the analysis of the partial gαβ(r) and total g(r) radial distribution functions.
Precisely the program will consider that a bond exists if the interatomic distance Dij is smaller than both the cutoff given to desribe the maximum distance for first neighbor atoms between the species α and β, Rcutαβ (often the first minimum of the partial radial distribution function gαβ(r) ), and the first minimum of the total radial distribution function, Rcuttot.

Last Updated on Sunday, 15 November 2009 18:54 Read more...
 
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