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2009210721

铜虫 (著名写手)

[交流] 【求助】cif文件中出现的错误,该如何解决 已有2人参与


Alert level A
PLAT780_ALERT_1_A Coordinates do not Form a Properly Connected Set          ?
Alert level B
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for         C2     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for         N6     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for         N8     
PLAT331_ALERT_2_B Small Average Phenyl   C-C Dist. C1     -C6            1.36 Ang.
--------------------------------------------------------------------------------Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.11      
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.88 Ratio
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cu2    --  O7      ..       9.23 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O4     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O7     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N7     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C3     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C6     
PLAT303_ALERT_2_C Full Occupancy H-Atom  H1WB   with # Connections          2      
PLAT314_ALERT_2_C Check Small Angle for H2O: Metal-O1W    -H1WB         94.95 Deg.
PLAT420_ALERT_2_C D-H Without Acceptor       Cu1    -   H1WB   ...          ?      
--------------------------------------------------------------------------------
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fjytsk

金虫 (小有名气)


小木虫(金币+0.5):给个红包,谢谢回帖交流
A类错误可以通过move等语句改正,B类错误用Simu和Delu语句,苯环用Afix 66或dfix语句来限制。
2楼2010-12-07 08:19:08
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2009210721

铜虫 (著名写手)

A类错误通过move操作,能否具体点
3楼2010-12-07 08:38:18
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