[Cod-bugs] COD conversion with HighScore

[Thomas Dortmann]

Hi Saulius,

We (once more) converted the COD latest release from October 2019 with our HighScore software.
Before I am asking you to prepare a download of the converted database (as in previous years), I  have a couple of questions.

We enhanced our tests during the database conversion and are now confronted with at least 2 issues during the conversion:


  1.  Naming of water (oxygen) positions as in for example COD entry 9015086 as Wat1, Wat2 and so on.

Questions:          Is this a standard way of indicating water positions in the COD?

Are there other naming conventions for water positions in the COD?



  1.  We check the values of Biso and Baniso, and we also convert Baniso-values back to Biso values;

in COD entry 9014636 there are very big Uaniso-values (converted into Baniso values > 10), but small Uiso-values?

Questions: does the COD apply a sanity check on the supplied B (or U) values, and do you compare anisotropic with isotropic values?



We can easily give you a list of all COD entries which have (converted) B-values > 10, if that helps.

I am still waiting for the original literature of these two examples to exclude any input errors for the B's.





Best regards, and a happy new year 2020 to you!

Thomas Dortmann

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