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[求助]
forcite结构分析中的spatial orientation correlation function 详细步骤
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| 求forcite结构分析中的spatial orientation correlation function 详细步骤 |
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zs806750658 
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3楼2013-08-07 09:06:45
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zs806750658: 金币+5, ★有帮助 2013-08-07 09:07:06
zs806750658: 金币+5, ★有帮助 2013-08-07 09:07:06
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MS的说明书里面有的： “Trajectory: If a valid 3D Atomistic Trajectory document (.xtd) is in scope, the filename of this document will be shown in the text box. To select particular frames of a currently active trajectory document for analysis, click on the button to access the Trajectory Specification dialog. By default, all frames in a currently active trajectory document will be included in the analysis unless particular frames are specified. Sets: Specify the sets of distance monitors on which the analysis is to be carried out. If no sets are specified, all distance monitors in the document will be analyzed; or you can manually select those you wish to include in the calculation. If one set is specified, only the distance monitors in that set will be analyzed. If two sets are specified, the function is calculated for all pairs of distance monitors within each isolated set, as well as for all pairs containing one distance monitor from each set. Tip: Should you wish to create a set containing distance monitors, the easiest method is by using the Edit Sets or Find Patterns tools. Cutoff: Specify the cutoff value, in Å, for spatial orientation correlation function calculations, above which separations are ignored. Bin width: Specify the bin width, in Å, for spatial orientation correlation function calculations. Since the spatial orientation correlation function is calculated as a histogram, a smaller bin width results in a larger number of bins and a finer resolution plot. However, as the number of bins approaches the number of data points, the resolution of the plot will degrade. Include intra-/intermolecular components: If checked, intermolecular and intramolecular interactions will be incorporated into the spatial orientation correlation function. Default = unchecked. Analyze: Generates two plots: one of the spatial orientation correlation function, and another of the pair distribution function, G(r). These are returned as both chart documents (.xcd) and study tables (.std).” 还得看你想分析的体系是什么样子？ |
2楼2013-08-07 06:10:42
