Collaborative Computational Project Number 14
(CCP14)

For Single Crystal and Powder Diffraction
(Freely Available Crystallographic Software for Students and Academia)

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CCP14

Methods, Problems and Solutions

Available Software for Modelling of Amorphous Materials

The CCP14 Homepage is at http://www.ccp14.ac.uk
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Known Freely Available Software

Additions/Corrections/Changes Welcome

RMC (Reverse Monte Carlo modelling) software for Glasses, Amorphous, Single Crystal, Powder Diffraction, Diffuse Scattering - Matt Tucker
  • Contact: [email protected]
  • Web SITE Original at http://www.isis.rl.ac.uk/rmc/

    • MCGR An inverse method for determining the radial distribution function from the structure factor.
    • RMCA Modelling the structure of liquids, glasses and disordered crystals.
    • RMCSPIN Modelling the magnetic structure of glasses. (Program available but not supported.)
    • RMCMOL Modelling the structure of systems containing rigid molecules. (Program available but not recommended.)
    • RMCPOW Structural refinement of crystalline materials based on powder diffraction data, including modelling of diffuse and magnetic scattering.
    • RMCP A package of useful additional programs to be used in conjunction with RMC modelling.
    • RMCX RMC modelling of diffuse scattering data from single crystals.

    • RMC programs from other sites:
      • IURMCA RMCA modified for NMR data
      • DISCUS Single crystal diffuse scattering with an RMC option
      • RMCAW95 RMCA for Windows 95

RMCA for Windows 95, NOCHAOS for Windows 95 and Glassvir - Armel Le Bail
  • RAD
    • Cited: V. Petkov "A program for analysis of XRD data from amorphous materials for P/C's" (J. Appl. Cryst. 22, 387, 1989), Petkov et al. Phys. Rev. Lett. 83 (1999) p.4089, Petkov et al. Phys. Rev. Lett. 85 (2000) p.3436.

    • Contact: Valeri Petkov ([email protected])

    • RAD, a program for analysis of X-ray diffraction data from amorphous materials for personal computers, FIT, a computer program for decmposition of powder diffraction patterns and profile analysis of pair correlation functions, PEDX: a program for radial-distribution-function analysis of energy-dispersive X-ray diffraction data from disordered materials, IFO: a Program for Image-Reconstruction-Type Calculation of Atomic Distribution Functions for Disordered Materials.
    • "FIT, a computer program for decmposition of powder diffraction patterns and profile analysis of pair correlation functions"; see V. Petkov et al. ; J. Appl. Cryst. 23 (1990) 138. (last upgraded: 1990)
    • PEDX: a program for radial-distribution-function analysis of energy-dispersive X-ray diffraction data from disordered materials"; see V.Petkov et al.; J. Appl. Cryst. 26 (1993) 295. (last upgraded: 1993)
    • "IFO: a Program for Image-Reconstruction-Type Calculation of Atomic Distribution Functions for Disordered Materials"; see V. Petkov et al.: J. Appl. Cryst. 31 (1998) 609. (last upgraded: 1998)

    • Webpage at http://www.pa.msu.edu/~petkov/software.html

    • [CCP14 UK Web Mirror] | [Canadian CCP14 Mirror] | [US CCP14 Mirror] | [Australian CCP14 Mirror]

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