Parallel Calculation of Propane Bulk Properties

机译：丙烷本体性能的并行计算

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The density of propane bulk system (in gas and liquid phase) have been estimated using molecular dynamics calculations. The effect of adopting two different force fields (OPLS/AMBER and Atom-Bond) , varying the number of processors and increasing the numbers of molecules has been analysed.

机译：丙烷本体系统（气相和液相）的密度已使用分子动力学计算进行了估算。分析了采用两个不同的力场（OPLS / AMBER和Atom-Bond），改变处理器数量和增加分子数量的效果。

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《International Conference on Computational Science and Its Applications(ICCSA 2006) pt.1; 20060508-11; Glasgow(GB)》|2006年|P.738-743|共6页
会议地点 Glasgow(GB)
作者
Alessandro Costantini; Antonio Lagana; Fernando Pirani;
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作者单位

Dipartimento di Chimica, Universita di Perugia, Perugia, Italy;

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原文格式 PDF
正文语种 eng
中图分类计算技术、计算机技术;
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Parallel Calculation of Propane Bulk Properties

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