Abstract
Molecular simulation is a powerful tool in computational physics, with which researchers are enabled to study physical properties of molecular systems at the atomic level. It is therefore of much vitality and one of the most fundamental and effective ways for researchers to study soft-matter physics and biophysics. This chapter majorly focuses on introducing the principles and some applications of molecular modeling and molecular simulation, including Monte Carlo simulation and molecular dynamics simulation. It also presents a synopsis to first-principle calculations, as well as some basic concepts of equilibrium statistical physics that many researchers may find useful. The chapter is collaboratively written by Chenyu Tang (OrcID: 0000-0002-6914-7348) and Prof. Yanting Wang (OrcID: 0000-0002-0474-4790).
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Tang (唐晨宇), C., Wang (王延颋), Y. (2021). Basics of Molecular Modeling and Molecular Simulation. In: Liu, XY. (eds) Frontiers and Progress of Current Soft Matter Research. Soft and Biological Matter. Springer, Singapore. https://doi.org/10.1007/978-981-15-9297-3_5
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DOI: https://doi.org/10.1007/978-981-15-9297-3_5
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