[phenixbb] ready set and H/D addition on waters
nwmoriarty at lbl.gov
Mon Nov 24 21:01:31 PST 2014
You need to set your User Level to advanced.
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
On Mon, Nov 24, 2014 at 8:58 PM, Pavel Afonine <pafonine at lbl.gov> wrote:
> 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.
> On 11/24/14 10:00 AM, Nigel Moriarty wrote:
> I have attached a screen shot of the neutron refinement options.
> 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
> On Sat, Nov 22, 2014 at 12:30 PM, Maxime Cuypers <maximecuypers at gmail.com>
>> 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?
>> Dr. Maxime Cuypers
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the phenixbb