Open AccessCRYSTALFF – from crystallography to EXAFS multiple‐scattering calculations with FEFF
Author(s) -
Provost Karine,
Champloy Frédéric,
Michalowicz Alain
Publication year - 2001
Publication title -
journal of synchrotron radiation
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.172
H-Index - 99
ISSN - 1600-5775
DOI - 10.1107/s090904950100574x
Subject(s) - extended x ray absorption fine structure , crystallography , protein data bank (rcsb pdb) , materials science , scattering , coordination sphere , x ray crystallography , interface (matter) , crystal structure , physics , optics , molecule , chemistry , nuclear magnetic resonance , absorption spectroscopy , diffraction , gibbs isotherm , quantum mechanics
CRYSTALFF is an alternative utility to ATOMS containing most of the features of this standard program for converting crystallographic data to FEFF input. In addition, it offers an interface with molecular modelling programs via the PDB format and new coordination sphere analysis options.