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

被引：10
作者：
MICU, AM
SMITH, JC
机构：
[1] SBPM/DBCM, Gif-sur-Yvette, France
来源：
COMPUTER PHYSICS COMMUNICATIONS | 1995年 / 91卷 / 1-3期
关键词：
DIFFUSE SCATTERING; MOLECULAR DYNAMICS; X-RAY CRYSTALLOGRAPHY; PROTEINS;
D O I：
10.1016/0010-4655(95)00057-M
中图分类号：
TP39 [计算机的应用];
学科分类号：
081203 ; 0835 ;
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.
引用
收藏
页码：331 / 338
页数：8
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