It seems cpptraj does not have user command for this yet, although it does
have geometric center in its code. Others can correct if I am wrong.
Meanwhile, you can try pytraj (Python binding to cpptraj):
http://amber-md.github.io/pytraj/latest/_api/pytraj.all_actions.html#pytraj.all_actions.calc_center_of_geometry
import pytraj as pt
traj = pt.load('my.nc', top='my.parm7')
data = pt.calc_center_of_geometry(traj, mask='!.H=')
Hai
On Mon, Apr 11, 2016 at 6:00 AM, Batuhan Kav <bkav13.ku.edu.tr> wrote:
> Dear All,
>
> I would like to ask if it is possible to calculate the geometric center
> of atoms in a given mask using cpptraj. I know that with vector command,
> using center, I can calculate the center of mass, but is it possible to
> do this for the geometric center?
>
> Best,
> Batuhan
>
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Received on Mon Apr 11 2016 - 07:30:03 PDT
