WORKSHOP: DESMOND TRAINING, OCTOBER 27, 2009

这个子项目是许多研究子项目中利用 资源由NIH/NCRR资助的中心拨款提供。子项目和 调查员(PI)可能从NIH的另一个来源获得了主要资金， 并因此可以在其他清晰的条目中表示。列出的机构是 该中心不一定是调查人员的机构。 这个为期一天的研讨会(上午9点到下午4点)将向研究人员介绍DE Shaw Research最新发布的Desmond软件版本(v.2.2)，该软件用于生物分子的分子动力学模拟。与会者将学习Desmond的基本概念，以及如何运行模拟和分析结果。研讨会将由国家生物医学超级计算资源(NRBSC)和匹兹堡超级计算中心(PSC)联合主办，来自德肖研究中心、NRBSC和匹兹堡超级计算中心的讲师。主题将包括准备结构文件、设置系统约束、指定力场和后仿真分析。动手实验课程将提供与Desmond在本地工作站和大规模PSC系统上合作的机会。 该研讨会面向生命科学研究人员，但任何使用计算机模拟技术研究分子运动和相互作用的人也会感兴趣。建议您广泛熟悉分子动力学模拟的概念和Unix的应用知识。

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. This one-day workshop (9 am to 4 pm) will introduce researchers to the newly released version (v.2.2) of Desmond software from DE Shaw Research, used for molecular dynamics simulations of biological molecules. Attendees will learn the basic concepts underlying Desmond, and how to run simulations and analyze results. The workshop will be co-hosted by the National Resource for Biomedical Supercomputing (NRBSC) and the Pittsburgh Supercomputing Center (PSC), with instructors from DE Shaw Research, the NRBSC, and the PSC. Topics will include preparing structure files, setting system constraints, specifying force fields, and post-simulation analysis. A hands-on lab session will provide an opportunity to work with Desmond on local workstations and large scale PSC systems. The workshop is geared toward life science researchers but will also be of interest to anyone investigating molecular motions and interactions using computer simulation techniques. A broad familiarity with the concepts of molecular dynamics simulations and a working knowledge of Unix is recommended.