M-Chem a Modular Software Package for Molecular Simulation that Spans Scientific Domains

M-Chem : a Modular Software Package for Molecular Simulation that Spans Scientific Domains

We present a new software package called M-Chem that is designed from scratch in C++ and parallelized on shared-memory multi-core architectures to facilitate efficient molecular simulations. Currently, M-Chem is a fast molecular dynamics (MD) engine that supports the evaluation of energies and force...

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Détails bibliographiques
Publié dans:Molecular physics. - 1993. - 121(2023), 9-10 vom: 14.
Auteur principal: Witek, Jagna (Auteur)
Autres auteurs: Heindel, Joseph P, Guan, Xingyi, Leven, Itai, Hao, Hongxia, Naullage, Pavithra, LaCour, Allen, Sami, Selim, Menger, M F S J, Cofer-Shabica, D Vale, Berquist, Eric, Faraji, Shirin, Epifanovsky, Evgeny, Head-Gordon, Teresa
Format: Article en ligne
Langue:English
Publié: 2023
Accès à la collection:Molecular physics
Sujets:Journal Article
Description
Résumé:We present a new software package called M-Chem that is designed from scratch in C++ and parallelized on shared-memory multi-core architectures to facilitate efficient molecular simulations. Currently, M-Chem is a fast molecular dynamics (MD) engine that supports the evaluation of energies and forces from two-body to many-body all-atom potentials, reactive force fields, coarse-grained models, combined quantum mechanics molecular mechanics (QM/MM) models, and external force drivers from machine learning, augmented by algorithms that are focused on gains in computational simulation times. M-Chem also includes a range of standard simulation capabilities including thermostats, barostats, multi-timestepping, and periodic cells, as well as newer methods such as fast extended Lagrangians and high quality electrostatic potential generation. At present M-Chem is a developer friendly environment in which we encourage new software contributors from diverse fields to build their algorithms, models, and methods in our modular framework. The long-term objective of M-Chem is to create an interdisciplinary platform for computational methods with applications ranging from biomolecular simulations, reactive chemistry, to materials research
Description:Date Revised 02.01.2024
published: Print-Electronic
Citation Status PubMed-not-MEDLINE
ISSN:0026-8976
DOI:10.1080/00268976.2022.2129500