✦ LIBER ✦

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

✍ Scribed by Alexandru M. Micu; Jeremy C. Smith

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 441 KB
Volume: 91
Category: Article
ISSN: 0010-4655
DOI: 10.1016/0010-4655(95)00057-m

No coin nor oath required. For personal study only.

✦ Synopsis

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.

📜 SIMILAR VOLUMES

Static and dynamic molecular mechanics m

Static and dynamic molecular mechanics modelling and X-ray scattering calculations for a cyclic siloxane macromolecule

✍ Pachter, Ruth ;Bunning, Timothy J. ;Crane, Robert L. ;Adams, W. Wade ;Socci, Edw 📂 Article 📅 1993 🏛 Wiley (John Wiley & Sons) ⚖ 722 KB

## Abstract A liquid crystalline system consisting of cyclic penta(methylsiloxane) cores with biphenylyl 4‐propoxybenzoate mesogens is studied with respect to its molecular conformation and the intermolecular ordering of pendant groups by employing molecular mechaincs calculations, while a molecula