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brilliant捐助贵宾 (职业作家)
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【求助】如何精修游离水的占有率已有4人参与
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Please pay attention on O2w water molecule. The displacement ellipsoid (and see U~eq~ too) of O2w has abnormal value in comparison with O1w atom. By my mind, O2w has occupation factor with difference from 1.00. Please re-refine structure without H2C and H2D atoms and, please, refine occ. factor for this O2w atom! 如何精修游离水的占有率，给出具体命令，谢谢！ |
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3楼2010-04-07 09:42:41