Hi,
This feature was just added to cpptraj (in github) via the byres/bymol
keywords. You’ll probably want the ‘byres’ keyword.
Hope this helps,
-Dan
On Wed, Mar 13, 2019 at 12:04 PM Kung, Ryan <ryan.kung.uleth.ca> wrote:
> Hello,
>
> I am interested in going a grid calculation in cpptraj to find the
> locations of a single ring with respect to a residue. I have set the
> residue as the center of the box using the "center :7 origin" command. The
> command that I tried using is:
>
> grid grid_0.4.out 40 0.5 40 0.5 40 0.5 name grid_0.4 :32.C1
> ,C2,C3,C4,C5,C6
> pdb grid_0.4.pdb max 0.4
>
> where C1-6 are the atoms of the ring. As I understand it, this command will
> look for any of these atoms in the grid whereas I want to only find the
> ring's center of mass positions. Is there a way for me to do this? Maybe
> some command to define a mask as the COM for the ring?
>
> I appreciate any insight. Thank you,
> Ryan Kung
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Received on Wed Mar 13 2019 - 09:30:03 PDT
