ESPOIR: A program for solving structures by Monte Carlo analysis of powder diffraction data

被引：71

作者：

Le Bail, A ^{[1
]}

机构：

[1] Univ Maine, Lab Fluorures, CNRS, ESA 6010, FR-72085 Le Mans 9, France

来源：

EPDIC 7: EUROPEAN POWDER DIFFRACTION, PTS 1 AND 2 | 2001年 / 378-3卷

关键词：

molecule location; Monte Carlo; powder diffraction; scratch; simulated annealing; structure solution;

D O I：

10.4028/www.scientific.net/MSF.378-381.65

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A direct-space program (ESPOIR) for the crystal structure solution of small molecules, from powder diffraction data. is developed under the GNU Public License. The program allows solving the structures of the two samples distributed during the Structure Determination by Powder Diffractometry Round Robin (SDPDRR) : the tetracycline hydrochloride and a cobalt-amine. Three calculation modes are possible, either locating up to 4 different molecule fragments, or starting from a set of randomly distributed atoms, or mixed approaches.

引用

页码：65 / 70

页数：6

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