Title :
An improved molecular dynamics algorithm for the larger momentum molecular system
Author :
Lin, David T W ; Yang, Ching-yu ; Wang, Ruei-yong ; Hu, Yuh-Chung
Author_Institution :
Far East Univ., Taipei
Abstract :
This paper presents the new algorithm to modify the Verlet list of the molecular dynamics (MD) and applicable to construct the reasonable calculation of MD in the larger momentum molecular system. The new mechanism of the list updating is controlled by the momentum of each molecule. These results will be benefited to the improvement of MD´s calculation and the reasonable model of the complex molecular system.
Keywords :
digital simulation; molecular dynamics method; physics computing; Verlet list; list updating; molecular dynamics algorithm; momentum molecular system; Algorithm design and analysis; Character generation; Computational modeling; Concurrent computing; Heuristic algorithms; Mechanical engineering; Mechatronics; Parallel algorithms; Protein engineering; Systems engineering and theory; Verlet list; modified Verlet list; molecular dynamics;
Conference_Titel :
Nano/Micro Engineered and Molecular Systems, 2008. NEMS 2008. 3rd IEEE International Conference on
Conference_Location :
Sanya
Print_ISBN :
978-1-4244-1907-4
Electronic_ISBN :
978-1-4244-1908-1
DOI :
10.1109/NEMS.2008.4484358
