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<p class="MsoNormal">Hi Saulius,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">We (once more) converted the COD latest release from October 2019 with our HighScore software.
<o:p></o:p></p>
<p class="MsoNormal">Before I am asking you to prepare a download of the converted database (as in previous years), I have a couple of questions.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">We enhanced our tests during the database conversion and are now confronted with at least 2 issues during the conversion:<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<ol style="margin-top:0cm" start="1" type="a">
<li class="MsoListParagraph" style="margin-left:0cm;mso-list:l0 level1 lfo1">Naming of water (oxygen) positions as in for example COD entry 9015086 as Wat1, Wat2 and so on.<o:p></o:p></li></ol>
<p class="MsoListParagraph">Questions: Is this a standard way of indicating water positions in the COD?
<o:p></o:p></p>
<p class="MsoListParagraph" style="margin-left:72.0pt;text-indent:36.0pt">Are there other naming conventions for water positions in the COD?<o:p></o:p></p>
<p class="MsoListParagraph"><o:p> </o:p></p>
<ol style="margin-top:0cm" start="2" type="a">
<li class="MsoListParagraph" style="margin-left:0cm;mso-list:l0 level1 lfo1">We check the values of Biso and Baniso, and we also convert Baniso-values back to Biso values;
<o:p></o:p></li></ol>
<p class="MsoListParagraph">in COD entry 9014636 there are very big Uaniso-values (converted into Baniso values > 10), but small Uiso-values?<o:p></o:p></p>
<p class="MsoListParagraph">Questions: does the COD apply a sanity check on the supplied B (or U) values, and do you compare anisotropic with isotropic values?<o:p></o:p></p>
<p class="MsoListParagraph"><o:p> </o:p></p>
<p class="MsoListParagraph">We can easily give you a list of all COD entries which have (converted) B-values > 10, if that helps.<o:p></o:p></p>
<p class="MsoListParagraph">I am still waiting for the original literature of these two examples to exclude any input errors for the B’s.<o:p></o:p></p>
<p class="MsoListParagraph"><o:p> </o:p></p>
<p class="MsoListParagraph"><o:p> </o:p></p>
<p class="MsoListParagraph" style="margin-left:0cm">Best regards, and a happy new year 2020 to you!<o:p></o:p></p>
<p class="MsoListParagraph" style="margin-left:0cm">Thomas Dortmann<o:p></o:p></p>
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