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QMCube ( QM 3 ): An all‐purpose suite for multiscale QM / MM calculations
Author(s) -
Martí Sergio
Publication year - 2021
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26465
Subject(s) - qm/mm , suite , python (programming language) , computer science , modular design , computational science , test suite , chemistry , programming language , computational chemistry , molecular dynamics , archaeology , test case , history
QMCube (QM 3 ) 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 QM 3 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.