M-Chem: a modular software package for molecular simulation that spans scientific domains

J Witek and JP Heindel and XY Guan and I Leven and HX Hao and P Naullage and A LaCour and S Sami and MFSJ Menger and DV Cofer-Shabica and E Berquist and S Faraji and E Epifanovsky and T Head-Gordon, MOLECULAR PHYSICS, 121 (2023).

DOI: 10.1080/00268976.2022.2129500

We present a new software package called M-Chem that is designed from scratch in C++ and parallelised 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.

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