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jingbo73

金虫 (小有名气)


[交流] 【请教】求助一个B类错误

PLAT241 Type_2 Test for unusually high U(eq) as compared with bonded neighbors
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The U(eq) value of an atom is compared with the average U(eq) for to
non-hydrogen atoms bonded to it. Large differences may indicate that the
wrong atom type was assigned (e.g. N instead of O).
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454106649

木虫 (著名写手)



yunruirui(金币+1): 谢谢参与 2011-03-11 21:45:55
温度因子太大!原子派定错误,是不是不存在该原子,或者试试更轻的原子!
2楼2011-03-11 11:14:20
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liyaoman4

木虫 (职业作家)


引用回帖:
Originally posted by 454106649 at 2011-03-11 11:14:20:
温度因子太大!原子派定错误,是不是不存在该原子,或者试试更轻的原子!

正解!!!   学习了!!!
3楼2011-03-11 13:17:48
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