An improved molecular dynamics algorithm for the larger momentum molecular system

DTW Lin and CY Yang and RY Wang and YC Hu, 2008 3RD IEEE INTERNATIONAL CONFERENCE ON NANO/MICRO ENGINEERED AND MOLECULAR SYSTEMS, VOLS 1-3, 397-401 (2008).

This paper presents the new algorithm to modify the Verlet list of the molecular dynamics (MID) 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 MID's calculation and the reasonable model of the complex molecular system.

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