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

Autor:	Witek J; Kenneth S. Pitzer Theory Center and Department of Chemistry., Heindel JP; Kenneth S. Pitzer Theory Center and Department of Chemistry.; Chemical Sciences Division, Lawrence Berkeley National Laboratory., Guan X; Kenneth S. Pitzer Theory Center and Department of Chemistry.; Chemical Sciences Division, Lawrence Berkeley National Laboratory., Leven I; Kenneth S. Pitzer Theory Center and Department of Chemistry., Hao H; Kenneth S. Pitzer Theory Center and Department of Chemistry., Naullage P; Kenneth S. Pitzer Theory Center and Department of Chemistry., LaCour A; Kenneth S. Pitzer Theory Center and Department of Chemistry.; Chemical Sciences Division, Lawrence Berkeley National Laboratory., Sami S; Kenneth S. Pitzer Theory Center and Department of Chemistry., Menger MFSJ; Stratingh Institute for Chemistry, University of Groningen, 9747 AG Groningen, The Netherlands., Cofer-Shabica DV; Department of Chemistry, University of Pennsylvania, Philadelphia, PA, 19128 USA., Berquist E; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA., Faraji S; Stratingh Institute for Chemistry, University of Groningen, 9747 AG Groningen, The Netherlands., Epifanovsky E; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA., Head-Gordon T; Kenneth S. Pitzer Theory Center and Department of Chemistry.; Chemical Sciences Division, Lawrence Berkeley National Laboratory.; Department of Bioengineering and Chemical and Biomolecular Engineering University of California, Berkeley, CA, USA.
Jazyk:	angličtina
Zdroj:	Molecular physics [Mol Phys] 2023; Vol. 121 (9-10). Date of Electronic Publication: 2022 Oct 07.
DOI:	10.1080/00268976.2022.2129500
Abstrakt:	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. Competing Interests: CONFLICT OF INTEREST E.E. is a part-owner of Q-Chem, Inc.
Databáze:	MEDLINE
Externí odkaz:	Zobrazit plný text záznamu