SERENA: a program for calculating X-ray diffuse scattering intensities from molecular dynamics trajectories

2019-12-06T07:43:23Z (GMT) by Alexandru M. Micu Jeremy C. Smith
Abstract Displacements of atoms from their ideal periodic positions in molecular crystals lead to X-ray diffuse scattering. The program SERENA calculates the diffuse scattering from a collection of atomic configurations. This enables diffuse scattering to be calculated from a molecular dynamics simulation and directly compared with experiment. Title of program: SERENA, Version 1.0 Catalogue Id: ADBQ_v1_0 Nature of problem X-ray diffuse scattering intensities from computer simulations. Versions of this program held in the CPC repository in Mendeley Data ADBQ_v1_0; SERENA, Version 1.0; 10.1016/0010-4655(95)00057-M This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)