Hi Pavel.

The waters around the metals agree quite well with previously determined structures, and some of the waters are included in the metal.edits file describing the expected metal-water distances. These same waters are sometimes removed during the routine, and their residue number is given to a different water residue that has been selected at a different location in the structure. So in subsequent rounds using the same metal.edits file introduces a model distance that is no where near the distance defined in the .edits file, and causes program termination. I can of course remedy this, but my feeling is that the metal sites should be handled carefully by me, and then left alone as the rest of the structure is tested for additional waters. Thanks.

Best,
John

On 4/3/12 11:12 AM, Pavel Afonine wrote:

Hi John,

no, not at the moment. Only turning water update off will leave the water alone.

Could you please explain why you would like to do this?

Pavel

On 4/3/12 8:01 AM, John Pascal wrote:
Hello All,

While using Update Waters in the phenix GUI, several waters that have been defined around a metal binding site are removed. I am happy with the placement of these waters - can I specify somewhere that Update Waters should leave them alone? and that their positions, etc. are still refined during the run? Thanks.

Best Regards,
John
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John M. Pascal, PhD
Assistant Professor
Department of Molecular Biology & Biochemistry
Kimmel Cancer Center
Thomas Jefferson University
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