[phenixbb] ready set and H/D addition on waters

Pavel Afonine pafonine at lbl.gov
Mon Nov 24 20:58:39 PST 2014


Hi Nigel,

so... what exactly one needs to click to get H (or D) added to waters? I 
just spent 10 minutes trying all permutations and still don't get what 
Maxime asked for.

Pavel

On 11/24/14 10:00 AM, Nigel Moriarty wrote:
> Maxime
>
> I have attached a screen shot of the neutron refinement options.
>
> Cheers
>
> Nigel
>
> ---
> Nigel W. Moriarty
> Building 64R0246B, Physical Biosciences Division
> Lawrence Berkeley National Laboratory
> Berkeley, CA 94720-8235
> Phone : 510-486-5709     Email : NWMoriarty at LBL.gov
> Fax   : 510-486-5909       Web  : CCI.LBL.gov <http://CCI.LBL.gov>
>
> On Sat, Nov 22, 2014 at 12:30 PM, Maxime Cuypers 
> <maximecuypers at gmail.com <mailto:maximecuypers at gmail.com>> wrote:
>
>     hello,
>
>     after not using phenix for a while, i just realised the new
>     versions do not include the option in ready_set gui to add H or D
>     atoms to waters in the pdb models (and only to the waters without
>     altering the rest of the model would be nice). of course it can be
>     done on the command line but why has it been removed? it is a very
>     neutron crystallographer friendly option don t you think?
>
>     cheerios,
>     -- 
>     Dr. Maxime Cuypers
>

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