SERENA - A PROGRAM FOR CALCULATING X-RAY DIFFUSE SCATTERING INTENSITIES FROM MOLECULAR DYNAMICS TRAJECTORIES

摘要

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. [References: 20]