原文如下:
Space Group Operations
Change P1 space group to P-1
Identify two atoms related by the center of inversion, select them and type
>> echo ccrd()
to get coordinates of the point between the selected atoms. This will be fractional coordinates of the proposed centre of inversion as 'x,y,z'. The type:
>> push -x -y -z
to move the content of the asymmetric unit so that the centre of inversion now is at (0,0,0). Then type:
>>changesg P-1
to change the space group. Olex2 will try to remove the symmetry related atoms, however if the atoms do not overlap within some value, they have to be removed manually or by typing:
>>fuse r
command, where r is the radius within which atoms of the same type get merged into a single one.
Sometimes the molecule looks 'broken' after this operation and the command 'compaq -a' has to be executed to assemble the molecule.
譯文如下:
確定兩個關於反演中心相關的原子,選中它們並鍵入:
>>echo ccrd()
得到選定原子中點的坐標。這將是假定反演中心的分數坐標,即「x,y,z」。鍵入:
>>push -x -y -z
移動不對稱單元的內容使得反演中心的坐標為(0,0,0)。然後鍵入:
>>changesg P-1
更改空間群。Olex2將嘗試去除對稱相關的原子,但若原子未在某些數值範圍內重疊,它們需要手動去除或通過鍵入:
>>fuse r
指令,其中r為同一類型原子合併成單個原子的半徑。
有時在此操作後分子看起來是「碎裂的」,此時需要用執行指令「compaq -a」用於組裝「碎裂的」分子。
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