Implementation of CCNUGrid-based Computational Environment for Molecular Modeling
Kai Liu, Changhua Luo, Yanliang Ren, Jian Wan, Xin Xu, Theodore E. Simos, George B. Maroulis · AIP conference proceedings · 2007
Grid computing technology has being regarded as one of the most promising solutions for the tremendous requirement of computing resources in the field of molecular modeling up to date. Contrast to building a more and more powerful super‐computer with novel hardware in a local network, grid technology enable us, in principle, to integrate various previous and present computing resources located in different location into a computing platform as a whole. As a case demonstration, we reported herein that a campus grid entitled CCNUGrid was implemented with grid middleware, consisting of four local computing networks distributed in College of Chemistry, College of Physics, Center for Network, and Center for Education Information Technology and Engineering, respectively, at Central China Normal University. Visualization functions of monitoring computer machines in each local network, monitoring job processing flow, and monitoring computational results were realized in this campus grid‐based computational environment, in addition to the conventional components of grid architecture: universal portal, task management, computing node and security. In the last section of this paper, a molecular docking‐based virtual screening study was performed at the CCNUGrid, as one example of CCNUGrid applications.