Crystal structure prediction of flexible molecules using parallel genetic algorithms with a standard force field

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This article describes the application of our distributed computing framework for crystal structure prediction (CSP) the modified genetic algorithms for crystal and cluster prediction (MGAC), to predict the crystal structure of flexible molecules using the general Amber force field (GAFF) and the CH...

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Detalles Bibliográficos
Autores principales: Ferraro, Marta Beatriz, Facelli, Julio César
Publicado: 2009
Materias:
Crystal structure prediction
Force fields
GAFF
Genetic algorithms
AMBER force-field
Cluster prediction
Computer program
Distributed Computing
Flexible molecules
Local energy
Modified genetic algorithms
Parallel genetic algorithms
Standard force field
Clustering algorithms
Computer science
Molecules
Parallel algorithms
Crystal structure
algorithm
article
computer simulation
crystallization
genetics
Algorithms
Computer Simulation
Crystallization
Genetics
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01928651_v30_n13_p1973_Seonah
http://hdl.handle.net/20.500.12110/paper_01928651_v30_n13_p1973_Seonah
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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