Implementation of Lamarckian concepts in a Genetic Algorithm for structure solution from powder diffraction data

被引：98

作者：

Turner, GW ^{[1
]}

Tedesco, E ^{[1
]}

Harris, KDM ^{[1
]}

Johnston, RL ^{[1
]}

Kariuki, BM ^{[1
]}

机构：

[1] Univ Birmingham, Sch Chem, Birmingham B15 2TT, W Midlands, England

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 321卷 / 3-4期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1016/S0009-2614(00)00318-3

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Previous implementations of Genetic Algorithms in direct-space strategies for structure solution from powder diffraction data have employed the operations of mating, mutation and natural selection, with the fitness of each structure based on comparison between calculated and experimental powder diffraction patterns (we define fitness as a function of weighted-profile R-factor R-wp). We report an extension to this method, in which each structure generated in the Genetic Algorithm is subjected to local minimization of R-wp with respect to structural variables. This approach represents an implementation of Lamarckian concepts of evolution, and is found to give significant improvements in efficiency and reliability. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：183 / 190

页数：8

共 30 条

[1] Ab initio solution of a complex crystal structure from powder-diffraction data using simulated-annealing method and a high degree of molecular flexibility [J].

Andreev, YG ;

MacGlashan, GS ;

Bruce, PG .

PHYSICAL REVIEW B, 1997, 55 (18) :12011-12017

[2] A synchrotron X-ray powder diffraction study of 4-(2,3,4-trifluorophenyl)-1,2,3,5-dithiadiazolyl. Crystal structure determination using a global optimisation method [J].

Bell, AMT ;

Smith, JNB ;

Attfield, JP ;

Rawson, JM ;

Shankland, K ;

David, WIF .

NEW JOURNAL OF CHEMISTRY, 1999, 23 (06) :565-567

[3] APPLICATION OF GENETIC ALGORITHMS IN MOLECULAR MODELING [J].

BRODMEIER, T ;

PRETSCH, E .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1994, 15 (06) :588-595

[4]

Darwin C., 1859, The Origin of Species

[5] MOLECULAR-GEOMETRY OPTIMIZATION WITH A GENETIC ALGORITHM [J].

DEAVEN, DM ;

HO, KM .

PHYSICAL REVIEW LETTERS, 1995, 75 (02) :288-291

[6]

DUNITZ JD, 1995, XRAY ANAL STRUCTURES

[7] PowderSolve -: a complete package for crystal structure solution from powder diffraction patterns [J].

Engel, GE ;

Wilke, S ;

König, O ;

Harris, KDM ;

Leusen, FJJ .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 1999, 32 :1169-1179

[8]

FREEMAN CM, 1997, COMPUTER MODELLING I, P117

[9] Crystal structure solution from powder diffraction data by the Monte Carlo method [J].

Harris, KDM ;

Kariuki, BM ;

Tremayne, M .

EPDIC 5, PTS 1 AND 2, 1998, 278-2 :32-37

[10] Crystal structure determination from powder diffraction data [J].

Harris, KDM ;

Tremayne, M .

CHEMISTRY OF MATERIALS, 1996, 8 (11) :2554-2570

← 1 2 3 →