On Wed, Oct 12, 2016 at 11:39 AM, George Tzotzos <gtzotzos.me.com> wrote:
>
> My question are (a) whether autoimage is needed
Probably, since in most cases this will ensure your solute is properly
centered and hence you'll get a better idea of the water density
around it.
> and (b) does the .xplor file relate to the protein coordinates of the first frame of the trajectory?
The xplor file will only contain density info for water oxygens since
that is the mask you specified to the 'grid' command (':WAT.O').
-Dan
>
> Thanks in advance for any clarifications/suggestions
>
> George
>
>
>
>
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--
-------------------------
Daniel R. Roe
Laboratory of Computational Biology
National Institutes of Health, NHLBI
5635 Fishers Ln, Rm T900
Rockville MD, 20852
https://www.lobos.nih.gov/lcb
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Received on Thu Oct 13 2016 - 06:00:05 PDT
