网格平台上液态丙烷分子动力学研究的另一种分布模型

2007 International Conference on Computational Science and its Applications (ICCSA 2007) Pub Date : 2007-08-26 DOI:10.1109/ICCSA.2007.38

A. Costantini, A. Laganà, L. Pacifici, O. Gervasi

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引用次数: 2

摘要

在EGEE-Grid分布式平台上，采用OPLS/AMBER力场进行分子动力学计算，估计了液态丙烷的密度。使用相同的样本和相同的分布模型来确定系统压力的困难促使我们开发一种替代方法。

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An alternative distribution model for the Molecular Dynamics study of liquid Propane on a grid platform

The density of liquid propane has been estimated using molecular dynamics calculations performed on the EGEE-Grid distributed platform and adopting an OPLS/AMBER force field. The difficulty of determining the pressure of the system using the same sample and the same distribution model has motivated us to develop an alternative approach.

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2007 International Conference on Computational Science and its Applications (ICCSA 2007)

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