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CRYSTALFF--from crystallography to EXAFS multiple-scattering calculations with FEFF.
K Provost1, F Champloy, A Michalowicz
1Groupe de Physique des Milieux Denses, Université Paris XII-Val de Marne, 61 av. du Général de Gaulle, 94010 Creteil, France. provost@univ-paris12.fr
Journal of Synchrotron Radiation
|August 7, 2001
Summary
CRYSTALFF is a new utility for converting crystallographic data into FEFF input, offering features similar to ATOMS. It also provides new coordination sphere analysis and interfaces with molecular modeling programs.
Area of Science:
- Crystallography
- Computational Chemistry
- Materials Science
Background:
- The accurate conversion of crystallographic data to input for simulation software is crucial for materials analysis.
- Existing tools like ATOMS provide essential functionality but may lack advanced features or integration capabilities.
Purpose of the Study:
- To introduce CRYSTALFF, a novel utility designed to streamline the conversion of crystallographic data to FEFF input.
- To enhance the capabilities of standard crystallographic data processing with advanced features.
Main Methods:
- CRYSTALFF was developed as an alternative to the ATOMS program.
- The utility incorporates features for converting crystallographic data to FEFF input format.
- An interface for molecular modeling programs using the Protein Data Bank (PDB) format was implemented.
- New options for coordination sphere analysis were added.
Main Results:
- CRYSTALFF replicates most functionalities of the standard ATOMS program.
- The utility successfully integrates with molecular modeling software via PDB files.
- Novel coordination sphere analysis tools are now available.
Conclusions:
- CRYSTALFF offers a powerful and versatile alternative for processing crystallographic data for FEFF input.
- The enhanced features, including PDB interfacing and coordination analysis, provide new avenues for research in materials science and computational chemistry.