GridMD: Program Architecture for Distributed Molecular Simulation

In the present work we describe architectural concepts of the distributed molecular simulation package GridMD. The main purpose of this work is to underline the construction patterns which may help to generalize the design of an application for extensive atomistic simulations. The issues such as design-time parallel execution implication, flexibility and extensions, portability to Grid environments and maximal adaptation of existing third-party codes and resources are addressed. The library is being currently developed, with gradually growing number of available components and tools. The basic GridMD engine is a free software and is distributed under the terms of wxWidgets library license [1]. 1 Motivation and Strategy The main subject of atomistic simulations is to study the microscopic behavior of a system of particles and to deduce physically important quantities from the microscopic model. Function of potential energy depending on particle coordinates may be taken from physical mo...

• Type: Conference
• Year: 2005
• Where: ICA3PP
• Authors: Ilya Valuev
• Keywords: Atomistic Simulations, Extensive Atomistic Simulations, ICA3PP 2005, Phase Space