- 분할 적분 기법을 적용한 N-sigma-T 분자동역학 전산모사
- ㆍ 저자명
- 박시동,조맹효,Park. Shi-Dong,Cho. Maeng-Hyo
- ㆍ 간행물명
- 大韓機械學會論文集. Transactions of the Korean Society of mechanical engineers. A. A
- ㆍ 권/호정보
- 2007년|31권 8호|pp.826-832 (7 pages)
- ㆍ 발행정보
- 대한기계학회
- ㆍ 파일정보
- 정기간행물| PDF텍스트
- ㆍ 주제분야
- 기타
Fully flexible cell preserves Hamiltonian in structure so that the symplectic time integrator is applicable to the equations of motion. In the direct formulation of fully flexible cell N-Sigma-T ensemble, a generalized leapfrog time integration (GLF) is applicable for fully flexible cell simulation, but the equations of motion by GLF has structure of implicit algorithm. In this paper, the time integration formula is derived for the fully flexible cell molecular dynamics simulation by using the splitting time integration. It separates flexible cell Hamiltonian into terms corresponding to each of Hamiltonian term. Thus the simple and completely explicit recursion formula was obtained. We compare the performance and the result of present splitting time integration with those of the implicit generalized leapfrog time integration.