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唱歌给你听dc

新虫 (小有名气)

[求助] MS选原子怎么选已有1人参与

怎样在图中结构中用Find patterns找出孔壁上连有3个-OH的Si?

MS选原子怎么选
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月只蓝

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Examples
The following examples illustrate several common uses of the Find Patterns tool.

To find bonded C-H pairs in butane

1.Open a new 3D Atomistic document and either sketch a carbon atom bonded to a hydrogen atom or copy and paste a C-H fragment from an existing document. Save the document as CHPair.xsd.
2.Import the file Examples\Documents\3D Model\butane.msi and save the project.
3.Select Edit | Find Patterns from the menu bar to display the Find Patterns dialog. Select CHPair.xsd as the Pattern document and choose Element Type as the Match property.
4.Ensure that butane.xsd is the active document and click on the Find button.
A message will appear in the status bar reporting that 10 distinct matches have been found. These are indicated by wireframes around the atoms in question. Materials Studio will create 10 objects, each of which contains a carbon-hydrogen pair.

By editing the element types in the pattern document, different pairs of atoms can be screened. The pairs can be entered into a new set using the Define New Set dialog. This is especially useful for providing input into analytical applications.

A similar procedure can be used to find bond lengths, except that instead of identifying the pairs of atoms involved, the result of the Find operation is to create distance measurements.
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2楼2014-05-05 16:37:08
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唱歌给你听dc

新虫 (小有名气)

引用回帖:
2楼: Originally posted by 月只蓝 at 2014-05-05 16:37:08
Examples
The following examples illustrate several common uses of the Find Patterns tool.

To find bonded C-H pairs in butane

1.Open a new 3D Atomistic document and either sketch a carbon atom  ...

这个是找键的教程,请问我想在该结构中找出连接有三个-OH根的Si原子该怎么找啊
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3楼2014-05-05 19:23:37
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月只蓝

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3楼: Originally posted by 唱歌给你听dc at 2014-05-05 19:23:37
这个是找键的教程,请问我想在该结构中找出连接有三个-OH根的Si原子该怎么找啊...

建议你仔细阅读上述官方help文档部分,其主要思路是,自定义pattern(样品),然后在待查找结构中,找到和自定义pattern相同的原子、键。
举个例子,假如一个模型是水和乙醇的混合物,水分子、乙醇分子中都含有氧原子,假设我们只想找出水分子中的氧,就是利用find pattern来做:如上述help所述,新建一个xsd文档,画出一个H2O分子,把该xsd设为Pattern documents,选择该xsd中H2O分子中的氧原子,置待查找结构于当前,点击find,原模型所有水分子中的氧即被选中。
至于你要找三个-OH根的Si原子,操作步骤同上。
MATLAB、MS小问题、普通问题请发帖求助!时间精力有限,恕不接受无偿私信求助。
4楼2014-05-05 20:28:34
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引用回帖:
4楼: Originally posted by 月只蓝 at 2014-05-05 20:28:34
建议你仔细阅读上述官方help文档部分,其主要思路是,自定义pattern(样品),然后在待查找结构中,找到和自定义pattern相同的原子、键。
举个例子,假如一个模型是水和乙醇的混合物,水分子、乙醇分子中都含有氧 ...

5楼2014-05-06 08:58:24
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