Transactions of the Korean Society of Mechanical Engineers A (대한기계학회논문집A)

The Korean Society of Mechanical Engineers (대한기계학회)
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A Splitting Time Integrator for Fully Flexible Cell Molecular Dynamics

분할 적분 기법을 적용한 N-sigma-T 분자동역학 전산모사

  • 박시동 (서울대학교 기계항공공학부) ;
  • 조맹효 (서울대학교 기계항공공학부)
  • Published : 2007.08.01
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Abstract

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.

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References

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