晶體數(shù)據(jù)檢查B類錯誤求大俠指點,謝謝大俠
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
晶體檢查出現(xiàn)這些B類錯誤,利用DFix命令無效,也沒有氫鍵之類的。無機物晶體結(jié)構(gòu)。求助大俠幫忙,謝謝大俠!
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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,
這些是要你檢測兩個氧之間的距離,通常距離是要小于兩個原子范德華半徑之和減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,要檢測F原子和氧原子之間的距離
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,
這些是要你檢測兩個氧之間的距離,通常距離是要小于兩個原子范德華半徑之和減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,要檢測F原子和氧原子之間的距離
不行的話就上數(shù)據(jù),
謝謝大俠。我把結(jié)構(gòu)發(fā)給您,您給幫忙看看,再次感謝大俠