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中国物理学会期刊

刚性多原子分子的正则系综分子动力学算法

CSTR: 32037.14.aps.55.1628

Rigid multibody molecular dynamics algorithm in canonical ensemble

CSTR: 32037.14.aps.55.1628
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  • 通过将Nose所定义的扩展系统哈密顿量推广到刚性多原子分子系统中,严格地推导了刚性多原子分子在正则系综下的运动方程.在此基础上,证明了依靠所给出的运动方程能得到平衡态的正则分布,并给出了该方程所对应的可逆而守恒的积分格式.

     

    By specializing the Hamiltonian of Nose's extended system in rigid multibody systems, we develop rigorous motion equations for rigid multibody molecular dynamics in canonical ensemble. The equations are proved to generate correct canonical equilibrium distributions. The corresponding reversible and symplectic integrator is also given in this paper.

     

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