Comprehensive Computational Chemistry- Hybrid Particle-Field Molecular Dynamics: A Primer
主要譯著者：Milano, Giuseppe, Sevink, G.J. Agur, Lu, Zhong-Yuan, Zhao, Ying, De Nicola, Antonio, et al.
出版機(jī)構(gòu)：Oxford: Elsevier.
出版日期：2023-10-25
This chapter provides an introduction to Hybrid Particle-Field Molecular Dynamics (hPF-MD), the basic theoretical framework and the main ideas behind this recent methodology. The original implementation of hPF-MD in the massively parallel OCCAM code and the parallelization strategy is also described together with several early applications to biologically oriented problems (biomembranes, surfactants, drug delivery, bacterial lipids) and to materials science (polymers, nanocomposites, interfaces). The chapter ends with a discussion about open issues and perspectives for future research.