Generalized coordinate hybrid Monte Carlo
Generalized coordinate hybrid Monte Carlo
复制标题
广义坐标混合蒙特卡罗
DOI：
10.1080/00268979400100304
复制
发表时间：
1994
影响因子：
1.7
通讯作者：
U. Suter
中科院分区：
文献类型：
--
作者：
B. Forrest;U. Suter
我们描述了一种新的混合Monte Carlo算法的非格子模拟致密，原子详细的聚合物系统。键长和键角被约束到它们的平衡值和广义坐标描述使用的扭转自由度。简单的，解耦的，笛卡尔式的运动方程，通过引入虚拟的角动量变量共轭的扭转自由度。一个独特的时间尺度，从而映射到真实的时间，可以通过分配时间无关的，有效的惯性矩的每个角动量变量。
We describe a novel hybrid Monte Carlo algorithm for the off-lattice simulation of dense, atomistically detailed polymer systems. Bond lengths and bond angles are constrained to their equilibrium values and a generalized-coordinate description using the torsional degrees of freedom is employed. Simple, decoupled, Cartesian-like equations of motion are obtained by the introduction of fictitious angular momenta variables conjugate to the torsional degrees of freedom. A unique time scale, and hence a mapping onto real time, can be obtained by allocating time-independent, effective moments of inertia to each angular momentum variable.