Multiple grid methods for classical molecular dynamics
Multiple grid methods for classical molecular dynamics
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DOI：
10.1002/jcc.10072
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发表时间：
2002-04-30
影响因子：
3
通讯作者：
Hardy, DJ
中科院分区：
文献类型：
--
作者：
Skeel, RD;Tezcan, I;Hardy, DJ
在经典分子力学和动力学的背景下，提出了用于快速计算成对相互作用的能量/力的多级求和方法，该方法基于多个网格上的相互作用势的分层插值。描述了多重网格插值的概念和细节。对于分子动力学的整合，对于不同的相互作用使用不同的时间步长允许对于许多相互作用使用更长的时间步长，并且这可以与空间中的多个网格相结合。比较快速多极方法，并提出证据表明，分子模拟多重网格方法可能是上级的快速多极方法和其他树的方法。(C)2002 Wiley Periodicals，Inc.
Presented in the context of classical molecular mechanics and dynamics are multilevel summation methods for the fast calculation of energies/forces for pairwise interactions, which are based on the hierarchical interpolation of interaction potentials on multiple grids. The concepts and details underlying multigrid interpolation are described. For integration of molecular dynamics the use of different time steps for different interactions allows longer time steps for many of the interactions, and this can be combined with multiple grids in space. Comparison is made to the fast multipole method, and evidence is presented suggesting that for molecular simulations multigrid methods may be superior to the fast multipole method and other tree methods. (C) 2002 Wiley Periodicals, Inc.