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[求助]
求大佬帮忙看下，加氢及精修方式的描述是否正确已有1人参与
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在一个晶体精修中，水和羟基上的H是通过Q峰确定，并直接精修的，没有限制O-H的键长，C上的H是通过“Add H”操作直接产生的，但ins文件中有“Bond $H”命令，不指导这个命令是限制什么的？ 现在审稿人要求对水及羟基上H的精修与其它H的精修分开来描述，具体意见“1. Section 2.3 of the manuscript states, not quite correctly, that H atoms in both structures were located geometrically and refined isotropically. This should be corrected to indicate that the water and hydroxyl H atoms were refined independently and the rest were placed at geometrically established positions and refined as riding atoms. It is important to indicate that the important H atoms, H1 and H2, were located experimentally -- or not, as the case may be.” 查阅了些资料，把描述改成了“Hydrogen atoms of water and hydroxyl were positioned using the difference Fourier maps and refined without extra constraints, while other H atoms were located geometrically and refined as riding atoms. All H atoms are refined isotropically.”不知道这样的描述是否正确，还请大佬指点，谢谢。 |
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