Hi All, On the matter of ordered solvent I was just wondering if fixing specific waters (like ones close to metals) was implemented in the latest release. Also, it would be a nice touch if the water list was ordered according to some criteria. In my lab we prefer to have them in decreasing B factors - but that is just wishing... Regards, Andrzej -- Andrzej LYSKOWSKI, Ph.D. (andrzej[.]lyskowski[@]helsinki[.]fi) Institute of Biotechnology - Structural Biology & Biophysics P. O. Box 65 - Viikinkaari 1 Floor/Room: 4/4316 Mail: FIN-00014 University of HELSINKI, FINLAND Delivery: FIN-00710 University of HELSINKI, FINLAND TEL.: 358 9 191 58921 FAX : 358 9 191 59940
Hi Andrzej, thanks for your questions and suggestions!
On the matter of ordered solvent I was just wondering if fixing specific waters (like ones close to metals) was implemented in the latest release.
Not yet. It is in the to-do list (I think you mentioned it a few weeks / months ago).
Also, it would be a nice touch if the water list was ordered according to some criteria. In my lab we prefer to have them in decreasing B factors - but that is just wishing...
It's possible to do technically, but I'm wondering what is the reason for doing this? Pavel.
Hi Andrzej, in the upcoming PHENIX release the water picking procedure is improved so it will not remove waters close to metals (as it was before). I just made this fix. However, there is still no option to tell phenix.refine which waters you want to keep regardless anything (the water still can be removed based on the density hight and distances). Once the new version is available: please let me know if it's still not doing what you would like it to do. The sorting is not yet done. Pavel.
On the matter of ordered solvent I was just wondering if fixing specific waters (like ones close to metals) was implemented in the latest release.
participants (3)
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Jendrek -
Pavel Afonine -
Pavel Afonine