原文如下：

How to...?

Disorder Modelling

Model disorder across symmetry elements

When modelling disorder across symmetry elements, atoms should be assigned to PART -1. It can sometimes be quite complicated to spot what is going on.

In the grown picture, select the atoms that you don’t want to keep in a single asymmetric unit, and delete the rest

Select what you want to keep, then type

>>PART –c

Same Site Disorder

1) Click on the atom you currently have in that position, say Pb.

2) type 'exyz K' (i.e. the OTHER atom you want on that site)

3) You should now see an atom with a belt on.

4) Double click on this atom, and you should see TWO atoms now.

You can now just refine -- the PARTS are set automatically and the occupancies are linked (FVAR 21/-21)

Selecting any of those, you can then type 'editatom' (or use the GUI)

[IMAGE HERE]

Now you can do whatever you do -- set occupancies etc. But normally not much extra manual work is requiered

Play with this a little bit, and it will become obvious!

譯文如下：

3. 如何……？

3.1. 無序模型處理

3.1.1. 處理穿過對稱元素的無序模型

當(dāng)處理的無序模型穿過對稱元素時，原子應(yīng)當(dāng)分配到PART -1。有時會發(fā)現(xiàn)需要處理的情況相當(dāng)復(fù)雜。

在增長視圖下，選擇不希望保留在不對稱單元中的原子，將其刪除

選擇你想要保留的部分，然后鍵入

>>PART -c

3.1.2. 共占位無序

1) 點擊當(dāng)前處于該位置的原子，例如說Pb。

2) 鍵入“exyz K”(即該位置你希望添加的另外一個原子)

3) 現(xiàn)在你應(yīng)該看到一個披著帶子的原子。

4) 雙擊這個原子，你現(xiàn)在應(yīng)該會看到兩個原子。

接著你只需要進(jìn)行精修——PART指令已自動設(shè)置好，并且占有率使用自由變量(FVAR 21/-21)連接。

選擇其中任意一個原子，然后鍵入“editatom”(或使用GUI——下圖紅色箭頭所指紅色方框按鈕)

現(xiàn)在你可以進(jìn)行任何你想做的操作——設(shè)置占有率等等。但通常不需要太多額外的手動工作。

嘗試一下這個，你就會發(fā)現(xiàn)它很好理解！

輔助視頻如下：

3.1-無序模型處理

https://www.bilibili.com/video/BV1GV411q7WX

相關(guān)延展視頻：

Olex2視頻教程——穿過對稱元素的無序處理(183為例)

https://www.bilibili.com/video/BV1nb411E7Re

Olex2視頻教程——穿過對稱元素的甲苯無序處理(malbac為例)

https://www.bilibili.com/video/BV1eb411E7Ac

Olex2視頻教程——穿過對稱元素的無序處理(乙醚、吡啶及高氯酸根離子)以及去除溶劑

https://www.bilibili.com/video/BV1Yb411E74B

Olex2視頻教程——穿過對稱元素的硝酸根無序處理(Fragment DB工具的應(yīng)用)

https://www.bilibili.com/video/BV1Yb411E7Yh

Olex2視頻教程——穿過對稱元素的乙酸乙酯無序結(jié)構(gòu)處理

https://www.bilibili.com/video/BV1Hb411E7Mb

Olex2視頻教程——穿過對稱元素的甲苯無序處理(FragmentDB工具的應(yīng)用)

https://www.bilibili.com/video/BV1Yb411E7n2

Olex2視頻教程——Olex2處理穿過對稱元素?zé)o序之part -1 -c指令的應(yīng)用

https://www.bilibili.com/video/BV1Rb411p7rH

公眾號文章鏈接：

https://mp.weixin.qq.com/s?__biz=MzU0NjkzMTM1MQ==&mid=2247485309&idx=4&sn=ff0476334a173f66c92b50ecc12de834&chksm=fb575085cc20d9934fee2d624431fece2a6ed2845582eb8590a5b3d701ef1f987185e0d05bb9&token=1550724737&lang=zh_CN#rd