QMCube (QM3): An all‐purpose suite for multiscale QM/MM calculations
Visualitza/
Metadades
Mostra el registre complet de l'elementcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7013
comunitat-uji-handle3:10234/8638
comunitat-uji-handle4:
INVESTIGACIONMetadades
Títol
QMCube (QM3): An all‐purpose suite for multiscale QM/MM calculationsAutoria
Data de publicació
2020-12-18Editor
Wiley; Wiley PeriodicalsISSN
0192-8651; 1096-987XCita bibliogràfica
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.Tipus de document
info:eu-repo/semantics/articleVersió de l'editorial
https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.26465Versió
info:eu-repo/semantics/acceptedVersionParaules clau / Matèries
Resum
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. [-]
Publicat a
J Comput Chem. 2021;42:447–457.Dades relacionades
https://onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fjcc.26465&file=jcc26465-sup-0001-Supinfo.pdfEntitat finançadora
Generalitat Valenciana | Ministerio de Ciencia, Innovación y Universidades (Spain) | Universitat Jaume I
Codi del projecte o subvenció
AICO/2019/195 | PGC2018‐094852‐B‐C21 | UJI‐B2017‐31
Drets d'accés
© 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
Apareix a les col.leccions
- INAM_Articles [528]
- QFA_Articles [826]