M-Chem: a Modular Software Package for Molecular Simulation that Spans Scientific Domains.
Witek J, Heindel JP, Guan X, Leven I, Hao H, Naullage P, LaCour A, Sami S, Menger MFSJ, Cofer-Shabica DV, Berquist E, Faraji S, Epifanovsky E, Head-Gordon T.
Witek J, et al.
Mol Phys. 2023;121(9-10):e2129500. doi: 10.1080/00268976.2022.2129500. Epub 2022 Oct 7.
Mol Phys. 2023.
PMID: 37470065
Free PMC article.
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. ...At present M-Chem is a developer friendly environment in which we encour …
We present a new software package called M-Chem that is designed from scratch in C++ and parallelized on shared-memory multi-core arc …