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cyg801116

银虫 (小有名气)

[求助] 晶体数据检查B类错误求大侠指点,谢谢大侠 已有1人参与

PLAT430_ALERT_2_B Short Inter D...A Contact O3 ..O7 . 2.69 Ang.
x,y,z = 1_555 Check
PLAT430_ALERT_2_B Short Inter D...A Contact O4 ..O5 . 2.69 Ang.
-x,1-y,1-z = 3_566 Check
PLAT430_ALERT_2_B Short Inter D...A Contact O4 ..O8 . 2.70 Ang.
-x,1-y,1-z = 3_566 Check
PLAT430_ALERT_2_B Short Inter D...A Contact O5 ..O8 . 2.61 Ang.
x,y,z = 1_555 Check
PLAT430_ALERT_2_B Short Inter D...A Contact O6 ..O7 . 2.62 Ang.
x,y,z = 1_555 Check
PLAT431_ALERT_2_B Short Inter HL..A Contact F1 ..O4 . 2.56 Ang.
-x,1-y,1-z = 3_566 Check
PLAT431_ALERT_2_B Short Inter HL..A Contact F1 ..O5 . 2.58 Ang.
x,y,z = 1_555 Check
PLAT431_ALERT_2_B Short Inter HL..A Contact F1 ..O8 . 2.61 Ang.
x,y,z = 1_555 Check
PLAT431_ALERT_2_B Short Inter HL..A Contact F2 ..O7 . 2.55 Ang.
x,y,z = 1_555 Check
PLAT431_ALERT_2_B Short Inter HL..A Contact F2 ..O3 . 2.59 Ang.
x,y,z = 1_555 Check
PLAT431_ALERT_2_B Short Inter HL..A Contact F2 ..O6 . 2.59 Ang.
x,y,z = 1_555 Check
晶体检查出现这些B类错误,利用DFix命令无效,也没有氢键之类的。无机物晶体结构。求助大侠帮忙,谢谢大侠!
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grenemal

金虫 (著名写手)

【答案】应助回帖

PLAT430_ALERT_2_B Short Inter D...A Contact O3 ..O7 . 2.69 Ang.
x,y,z = 1_555 Check
PLAT430_ALERT_2_B Short Inter D...A Contact O4 ..O5 . 2.69 Ang.
-x,1-y,1-z = 3_566 Check
PLAT430_ALERT_2_B Short Inter D...A Contact O4 ..O8 . 2.70 Ang.
-x,1-y,1-z = 3_566 Check
PLAT430_ALERT_2_B Short Inter D...A Contact O5 ..O8 . 2.61 Ang.
x,y,z = 1_555 Check
PLAT430_ALERT_2_B Short Inter D...A Contact O6 ..O7 . 2.62 Ang.
x,y,z = 1_555 Check,
这些是要你检测两个氧之间的距离,通常距离是要小于两个原子范德华半径之和减0.2的

PLAT431_ALERT_2_B Short Inter HL..A Contact F1 ..O4 . 2.56 Ang.
-x,1-y,1-z = 3_566 Check
PLAT431_ALERT_2_B Short Inter HL..A Contact F1 ..O5 . 2.58 Ang.
x,y,z = 1_555 Check
PLAT431_ALERT_2_B Short Inter HL..A Contact F1 ..O8 . 2.61 Ang.
x,y,z = 1_555 Check
PLAT431_ALERT_2_B Short Inter HL..A Contact F2 ..O7 . 2.55 Ang.
x,y,z = 1_555 Check
PLAT431_ALERT_2_B Short Inter HL..A Contact F2 ..O3 . 2.59 Ang.
x,y,z = 1_555 Check
PLAT431_ALERT_2_B Short Inter HL..A Contact F2 ..O6 . 2.59 Ang.
x,y,z = 1_555 Check
同上,要检测F原子和氧原子之间的距离
不行的话就上数据
3楼2020-12-08 11:31:44
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grenemal

金虫 (著名写手)

【答案】应助回帖

感谢参与,应助指数 +1
PLAT430_ALERT_2_B Short Inter D...A Contact O3 ..O7 . 2.69 Ang.
x,y,z = 1_555 Check
PLAT430_ALERT_2_B Short Inter D...A Contact O4 ..O5 . 2.69 Ang.
-x,1-y,1-z = 3_566 Check
PLAT430_ALERT_2_B Short Inter D...A Contact O4 ..O8 . 2.70 Ang.
-x,1-y,1-z = 3_566 Check
PLAT430_ALERT_2_B Short Inter D...A Contact O5 ..O8 . 2.61 Ang.
x,y,z = 1_555 Check
PLAT430_ALERT_2_B Short Inter D...A Contact O6 ..O7 . 2.62 Ang.
x,y,z = 1_555 Check,
这些是要你检测两个氧之间的距离,通常距离是要小于两个原子范德华半径之和减0.2的

PLAT431_ALERT_2_B Short Inter HL..A Contact F1 ..O4 . 2.56 Ang.
-x,1-y,1-z = 3_566 Check
PLAT431_ALERT_2_B Short Inter HL..A Contact F1 ..O5 . 2.58 Ang.
x,y,z = 1_555 Check
PLAT431_ALERT_2_B Short Inter HL..A Contact F1 ..O8 . 2.61 Ang.
x,y,z = 1_555 Check
PLAT431_ALERT_2_B Short Inter HL..A Contact F2 ..O7 . 2.55 Ang.
x,y,z = 1_555 Check
PLAT431_ALERT_2_B Short Inter HL..A Contact F2 ..O3 . 2.59 Ang.
x,y,z = 1_555 Check
PLAT431_ALERT_2_B Short Inter HL..A Contact F2 ..O6 . 2.59 Ang.
x,y,z = 1_555 Check
同上,要检测F原子和氧原子之间的距离
2楼2020-12-08 11:31:16
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cyg801116

银虫 (小有名气)

引用回帖:
3楼: Originally posted by grenemal at 2020-12-08 11:31:44
PLAT430_ALERT_2_B Short Inter D...A Contact O3 ..O7 . 2.69 Ang.
x,y,z = 1_555 Check
PLAT430_ALERT_2_B Short Inter D...A Contact O4 ..O5 . 2.69 Ang.
-x,1-y,1-z = 3_566 Check
PLAT430_ALERT_2_B Shor ...

谢谢大侠。我把结构发给您,您给帮忙看看,再次感谢大侠
4楼2020-12-08 22:21:04
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