RIA: Canonical Integration and Parallel Methods for Molecular Dynamics

RIA：分子动力学的规范积分和并行方法

• 批准号: 9408973
• 负责人: Daniel Okunbor
• 金额: $ 6.91万
• 依托单位: Missouri University of Science and Technology
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1994
• 资助国家: 美国
• 起止时间: 1994-08-01 至 1998-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9408973&HistoricalAwards=false
• 关键词: RIA; Canonical; Integration; Parallel; Methods

9408973 Okunbor Computer simulation of molecular dynamics is the study of time evolution of the dynamical state of a system of interacting particles or bodies by the computation of trajectories of particles based on the numerical integration of Newton's equations of motion. Many-body and many-particle systems arise in several applications, such as in studies of the dynamics of biological macromoleculesin drug design, in the simulation of plasmas, in vehicle and space structure simulation and in cosmology. The dimension of this system of ordinary differential equations is of the order of tens of thousands. To solve such a system requires an enormous amount of computer time. This project aims to develop cost effective and globally stable algorithms for molecular dynamics simulations, with an emphasis on schemes suitable for large systems. The project concentrates on the development of integration methods that would facilitate: taking much larger step sizes without sacrificing accuracy, extension of the multiple-time stepping strategy to higher-order integrators and the application of Psi Calculus for partitioning, scheduling and routing the arrays to the multiprocessors to cut down the computation time by a significant proportion. ***

9408973 Okunbor分子动力学的计算机模拟是通过基于牛顿运动方程的数值积分计算粒子的轨迹来研究相互作用的粒子或物体系统的动力学状态的时间演化。 多体和多粒子系统在许多应用中出现，例如在药物设计中的生物大分子动力学研究，等离子体模拟，车辆和空间结构模拟以及宇宙学中。 这个常微分方程组的维数是数万的数量级。 解决这样一个系统需要大量的计算机时间。 该项目旨在为分子动力学模拟开发具有成本效益和全局稳定的算法，重点是适合大型系统的方案。 该项目专注于开发集成方法，这将有助于：在不牺牲精度的情况下采取更大的步长，将多时间步进策略扩展到高阶积分器，以及将Psi演算应用于分区，调度和路由阵列到多处理器，以显著减少计算时间。 ***