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Erschienen in:
2005 | OriginalPaper | Buchkapitel
GridMD: Program Architecture for Distributed Molecular Simulation
verfasst von : Ilya Valuev
Erschienen in: Distributed and Parallel Computing
Verlag: Springer Berlin Heidelberg
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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].