QMCube (QM3): An all‐purpose suite for multiscale QM/MM calculations
Ver/ Abrir
Metadatos
Mostrar el registro completo del ítemcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7013
comunitat-uji-handle3:10234/8638
comunitat-uji-handle4:
INVESTIGACIONMetadatos
Título
QMCube (QM3): An all‐purpose suite for multiscale QM/MM calculationsAutoría
Fecha de publicación
2020-12-18Editor
Wiley; Wiley PeriodicalsISSN
0192-8651; 1096-987XCita bibliográfica
MARTÍ, Sergio. QMCube (QM3): An all‐purpose suite for multiscale QM/MM calculations. Journal of Computational Chemistry, 2021, vol. 42, no 6, p. 447-457.Tipo de documento
info:eu-repo/semantics/articleVersión de la editorial
https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.26465Versión
info:eu-repo/semantics/acceptedVersionPalabras clave / Materias
Resumen
QMCube (QM3) is a suite written in the Python programming language, initially focused on multiscale QM/MM simulations of biological systems, but open enough to address other kinds of problems. It allows the user to ... [+]
QMCube (QM3) is a suite written in the Python programming language, initially focused on multiscale QM/MM simulations of biological systems, but open enough to address other kinds of problems. It allows the user to combine highly efficient QM and MM programs, providing unified access to a wide range of computational methods. The suite also supplies additional modules with extra functionalities. These modules facilitate common tasks such as performing the setup of the models or process the data generated during the simulations. The design of QM3 has been carried out considering the least number of external dependencies (only an algebra library, already included in the distribution), which makes it extremely portable. Also, the modular structure of the suite should help to expand and develop new computational methods. [-]
Publicado en
J Comput Chem. 2021;42:447–457.Datos relacionados
https://onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fjcc.26465&file=jcc26465-sup-0001-Supinfo.pdfEntidad financiadora
Generalitat Valenciana | Ministerio de Ciencia, Innovación y Universidades (Spain) | Universitat Jaume I
Código del proyecto o subvención
AICO/2019/195 | PGC2018‐094852‐B‐C21 | UJI‐B2017‐31
Derechos de acceso
© 2020 Wiley Periodicals LLC.
http://rightsstatements.org/vocab/InC/1.0/
info:eu-repo/semantics/openAccess
http://rightsstatements.org/vocab/InC/1.0/
info:eu-repo/semantics/openAccess
Aparece en las colecciones
- INAM_Articles [528]
- QFA_Articles [826]