Research on Numerical Integration Algorithm in Molecular Dynamics Simulation

DOI

10.2991/mecs-17.2017.42How to use a DOI?

Keywords

Molecular dynamics, Finite difference method, Verlet method, leap-frog method, Velocity Verlet method

Abstract

Molecular dynamics is a combination of physics, mathematics and chemical synthesis technology. Molecular dynamics method is a computer simulation experimental method, which is a powerful tool for studying condensed matter system. This paper mainly introduces the development of molecular dynamics simulation, studies its motion law at the atomic (molecular) level, and briefly introduces the basic theory of molecular dynamics and the description of different simulation methods from macroscopic to microstructure. In this paper, we study the basis of different theoretical algorithms in numerical integration. We integrate the numerical integration algorithms such as Verlet method, Leap-frog method, Velocity Verlet method, Beeman method and so on and we are dedicated to study the accuracy, both advantages and disadvantages of these algorithms, hoping to be able to improve and develop new numerical integration algorithms on this basis.

Copyright

© 2017, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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TY  - CONF
AU  - Zijing Gao
PY  - 2016/06
DA  - 2016/06
TI  - Research on Numerical Integration Algorithm in Molecular Dynamics Simulation
BT  - Proceedings of the 2017 2nd International Conference on Machinery, Electronics and Control Simulation (MECS 2017)
PB  - Atlantis Press
SN  - 2352-5401
UR  - https://doi.org/10.2991/mecs-17.2017.42
DO  - 10.2991/mecs-17.2017.42
ID  - Gao2016/06
ER  -