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[求助]
求精修 SQUEEZE 模式
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这是审稿人的信，说是还得精修，请达人帮忙。 1. The investigation shows that there is not ethanol/water solvent, but most likely two disordered ethanol molecules. However, exact localization of these molecules at room temperature is very problematic even for experts. I obtained R-factor 5.4% with two disordered ethanol molecules. 2. I generally do not support use of SQUEEZE procedure, but in this particular case I would recommend you to do so and use solvent mask. This way, I obtained R-factor 4.5% 3. Please, re-refine the structure either using disordered solvent model or using solvent mask procedure. |
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2楼2011-11-24 13:46:13