Parallel Molecular Dynamics Simulation of Lysozyme Hydration on IBM Blade Center Cluster

摘要：

A new Beowulf Clusters with IBM blade HS22 and DELL PC 755 has been built to perform parallel atomistic MD simulations. Lysozyme hydration was used as a model system to evaluate the system performance with different numbers of CPUs and nodes with AMBER suite. The efficiency reaches around 70％ of the theoretical value. From our simulation, about 771 water molecules are found to be bound on lysozyme surface at 300K within the first hydration shell within first hydration shell.

关键词： Parallel Atomistie MD Simulation Bewulf Culstetrs AMBER Lysozyme Hydration

作者: Feng Sha Ying Wei Tao Wei

作者单位: Network Information Center Xiamen University of Technology Xiamen, China Department of Computer and Science Xiamen University Tan Kah Kee College Xiamen, China Materials Research Science & Engineering Center Northwestern University Evanston, IL 60208, USA

会议类型: 国际会议

会议名称: 2010 IEEE International Conference on Intelligent Computing and Intelligent Systems(2010 IEEE 智能计算与智能系统国际会议 ICIS 2010)

会议地点: 厦门

会议语种:英文

页码: 479-482

在线出版日期: 2010-10-29（万方平台首次上网日期，不代表论文的发表时间）