Por favor, use este identificador para citar o enlazar a este item:
http://hdl.handle.net/10261/48577COMPARTIR / EXPORTAR:
 SHARE
 CORE
BASE
|
|
| Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE | |
| Título: | An efficient implementation of a QM–MM method in SIESTA |
Autor: | Sanz-Navarro, Carlos F. CSIC; García Arribas, Alberto CSIC ORCID; Ordejón, Pablo CSIC ORCID | Palabras clave: | Density functional theory Molecular mechanics Parallelization Load balancing |
Fecha de publicación: | 2011 | Editor: | Springer Nature | Citación: | Theoretical Chemistry Accounts: Theory, Computation, and Modeling 128(4-6): 825-833 (2011) | Resumen: | We present the major features of a new implementation of a QM–MM method that uses the DFT code SIESTA to treat the quantum mechanical subsystem and the AMBER force field to deal with the classical part. The computation of the electrostatic interaction has been completely revamped to treat periodic boundary conditions exactly, using a real-space grid that encompasses the whole system. Additionally, we present a new parallelization of the SIESTA grid operations that provides near-perfect load balancing for all the relevant operations and achieves a much better scalability, which is important for efficient massive QM–MM calculations in which the grid can potentially be very large. | Descripción: | 9 páginas, 5 figuras, 2 tablas.-- El pdf del artículo es la versión de autor.-- et al. | Versión del editor: | http://dx.doi.org/10.1007/s00214-010-0816-5 | URI: | http://hdl.handle.net/10261/48577 | DOI: | 10.1007/s00214-010-0816-5 | ISSN: | 1432-881X | E-ISSN: | 1432-2234 |
| Aparece en las colecciones: | (CIN2) Artículos (ICMAB) Artículos |
Ficheros en este ítem:
| Fichero | Descripción | Tamaño | Formato | |
|---|---|---|---|---|
| An efficient implementation of a QM-MM.pdf | 787,18 kB | Adobe PDF |  Visualizar/Abrir |
CORE Recommender
SCOPUSTM
Citations
29
checked on 12-abr-2024
WEB OF SCIENCETM
Citations
29
checked on 22-feb-2024
Page view(s)
596
checked on 17-abr-2024
Download(s)
634
checked on 17-abr-2024
Google ScholarTM
Check
Altmetric
Altmetric
NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.