Accelerated molecular dynamics methods
Accelerated molecular dynamics methods
复制标题
加速分子动力学方法
DOI：
--
复制
发表时间：
2011
期刊：
影响因子：
--
通讯作者：
D. Perez
中科院分区：
文献类型：
--
作者：
D. Perez
分子动力学方法虽然对于材料模拟非常强大，但仅限于大约一微秒或更短的时间尺度。在较长的时间尺度上，动态演化通常由罕见事件组成，这些事件通常是激活的过程。本课程的重点是了解偶发事件动力学，表征偶发事件机制和速率常数的方法，以及模拟偶发事件系统中长时间尺度的方法，强调最近开发的加速分子动力学方法（超动力学、并行复制动力学和温度加速动力学）。假设您熟悉基本的统计力学和分子动力学方法。
The molecular dynamics method, although extremely powerful for materials simulations, is limited to times scales of roughly one microsecond or less. On longer time scales, dynamical evolution typically consists of infrequent events, which are usually activated processes. This course is focused on understanding infrequent-event dynamics, on methods for characterizing infrequent-event mechanisms and rate constants, and on methods for simulating long time scales in infrequent-event systems, emphasizing the recently developed accelerated molecular dynamics methods (hyperdynamics, parallel replica dynamics, and temperature accelerated dynamics). Some familiarity with basic statistical mechanics and molecular dynamics methods will be assumed.