SERENA: a program for calculating X-ray diffuse scattering intensities from molecular dynamics trajectories
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https://elsevier.digitalcommonsdata.com/datasets/3kw82bf796
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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)
创建时间：
2019-11-11
