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 - 09:30:02 PDT
