Chapter 5
Basics of Molecular Modeling
and Molecular Simulation
Chenyu Tang (唐 唐晨 晨宇 宇) and Yanting Wang (王 王延 延颋)
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 firstprinciple 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).
Keywords Molecular modeling · Monte Carlo simulation · Molecular dynamics
simulation
5.1 Molecular Simulation
Molecular simulation is an important tool in computational physics, which can simulate materials systems at the molecular level. It can not only calculate microscopic
properties of simulated systems, but also predict their macroscopic properties via the
support of statistical physics.
C. Tang (唐晨宇) · Y. Wang (王延颋) (B)
Institute of Theoretical Physics, Chinese Academy of Sciences,
55 East Zhongguancun Road, P.O. Box 2735, Beijing 100190, China
e-mail: wangyt@itp.ac.cn
© The Author(s), under exclusive license to Springer Nature Singapore Pte Ltd. 2021
X.-Y. Liu (ed.), Frontiers and Progress of Current Soft Matter Research,
Soft and Biological Matter, https://doi.org/10.1007/978-981-15-9297-3_5
197
Basics of Molecular Modeling
and Molecular Simulation
Chenyu Tang (唐 唐晨 晨宇 宇) and Yanting Wang (王 王延 延颋)
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 firstprinciple 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).
Keywords Molecular modeling · Monte Carlo simulation · Molecular dynamics
simulation
5.1 Molecular Simulation
Molecular simulation is an important tool in computational physics, which can simulate materials systems at the molecular level. It can not only calculate microscopic
properties of simulated systems, but also predict their macroscopic properties via the
support of statistical physics.
C. Tang (唐晨宇) · Y. Wang (王延颋) (B)
Institute of Theoretical Physics, Chinese Academy of Sciences,
55 East Zhongguancun Road, P.O. Box 2735, Beijing 100190, China
e-mail: wangyt@itp.ac.cn
© The Author(s), under exclusive license to Springer Nature Singapore Pte Ltd. 2021
X.-Y. Liu (ed.), Frontiers and Progress of Current Soft Matter Research,
Soft and Biological Matter, https://doi.org/10.1007/978-981-15-9297-3_5
197