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Re: [sdpd] Re: DDM program update 1.92



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&gt; &gt; maybe you could also explain why it is normally not possible to<br>
&gt; &gt; refine positions of H atoms from single crystal data...<br>
<br>
I can't find who said that ? Not me.<br>
<br>
&gt;I also have to apply constraints in some cases, but I hate them and always<br>
&gt;try to be unconstrained as much as possible.<br>
<br>
Fully agree with you.<br>
<br>
Is it not another way to say that H atoms are a plague and a curse <br>
(full original<br>
text below) - due to the need to constrain them in a majority of <br>
Powder X-ray studies ?<br>
<br>
Best,<br>
<br>
Armel<br>
<br>
&gt;Hi,<br>
&gt;<br>
&gt;A recurrent subject... Hydrogen atoms are a kind of curse to<br>
&gt;conventional X-ray Powder Diffraction SDPD experts.<br>
&gt;<br>
&gt;No kidding, a real plague.<br>
&gt;<br>
&gt;With or without them, in general you can obtain a good fit.<br>
&gt;<br>
&gt;You rarely can see them on a Fourier difference map.<br>
&gt;<br>
&gt;If you try to publish without them, invariably a referee requires firmly<br>
&gt;that you make more efforts.<br>
&gt;<br>
&gt;If you publish with them, they will be generally guessed at highly<br>
&gt;probable positions by many software, eventually optimized, but when<br>
&gt;inserted into the Rietveld refinement, even at fixed positions, then<br>
&gt;the positions of the other atoms will move a bit, and their distances<br>
&gt;with the H atoms will change if compared with your optimization.<br>
&gt;Then you may have to introduce constraints or restaints or rigid body<br>
&gt;and so on, then you may want to go back to your optimization,<br>
&gt;then back to the Rietveld fit, then ....<br>
&gt;<br>
&gt;A curse...<br>
&gt;<br>
&gt;But a complete hydrogen bonding scheme is so nice.<br>
&gt;Anyway, you cannot discuss it too much since the H atoms were<br>
&gt;guessed and more or less fixed, etc.<br>
&gt;<br>
&gt;A plague...<br>
&gt;<br>
&gt;If one proposes a one-button to press process incorporated into<br>
&gt;a Rietveld software, this would be quite nice (Lachlan would agree<br>
&gt;probably with that query to the developers).<br>
&gt;<br>
&gt;Best wishes,<br>
&gt;<br>
&gt;Armel<br>
<br>
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