Research on Numerical Integration Algorithm in Molecular Dynamics Simulation
Available Online June 2016.
- https://doi.org/10.2991/mecs-17.2017.42How to use a DOI?
- Molecular dynamics, Finite difference method, Verlet method, leap-frog method, Velocity Verlet method
- 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.
- Open Access
- This is an open access article distributed under the CC BY-NC license.
Cite this article
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 - https://doi.org/10.2991/mecs-17.2017.42 ID - Gao2016/06 ER -