On Wed, Aug 16, 2017 at 10:23 AM, 沖本 憲明 <okimoto.gsc.riken.jp> wrote:
> Dear Amber users
>
> I am using grid command in cpptraj. And, I have a simple question.
> -----
> grid wat.xplor 100 0.5 100 0.5 100 0.5 :WAT
> -----
> In this case,
> does grid command count up when any atoms (hydrogen and oxygen atoms) of water molecules exist in each voxel?
> or, does it count up when center of water molecules exist in each voxel?
Grid will use all atoms in whatever mask you specify, so in this case
it will be all water oxygens and hydrogens. If you just want the water
oxygen use the mask ":WAT.O".
-Dan
>
>
> Thank you,
> Noriaki Okimoto
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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 Wed Aug 16 2017 - 08:00:03 PDT
