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[交流] 如何用MS作出一个分子的径向分布函数图已有1人参与

我目前在学towhee, 可以通过utils里的小程序得到，但是我还在学习，不太熟悉，所以想问问能不能用MS得出径向分布函数图
希望大家帮忙

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1楼 2013-11-11 16:56:08

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MS RDF分析标准步骤：

To set up a radial distribution function calculation

Select Modules | Forcite | Analysis from the menu bar to display the Forcite Analysis dialog.
Select Radial distribution function from the grid at the top of the dialog.
Ensure that the 3D structure document to be analyzed is active. The name of the file will appear in the Structure/Trajectory (as appropriate) text box.
If you wish to specify particular frames from a trajectory document for analysis, click on the button to display the Trajectory Specification dialog and enter the appropriate frame numbers in the Frame filter text box.
If required, limit the calculation to one or two particular groups of atoms, either by selecting pre-defined sets from the Sets dropdown lists or by manually selecting in the structure the atoms you wish to include in the calculation.
Note: Manually selecting atoms only allows you to define a single set. If you wish to calculate the radial distribution function for two sets of atoms, you need to define the sets before starting the analysis. This is best accomplished using the Atom Selection or Find Patterns tools.

Specify the interatomic Cutoff distance to limit the number of atom pairs involved in the calculation and set the Interval to adjust the resolution of the radial distribution function plot.
Check the Include intra-/intermolecular components checkbox if you require separate plots for the intramolecular and intermolecular components of the radial distribution function, in addition to the total radial distribution function.
Check the Structure factor checkbox if you wish to compute the structure factor as part of the run. Specify the interatomic Cutoff distance and the frequency Interval for the Structure factor calculation.
Click the Analyze button.

上述可参见MS Help

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2楼2013-11-11 17:19:44