Hi all,
I am trying to do some analysis in python, using coordinates loaded using
pytraj to find the average frame with mean_structure(traj).
However, the protein I am analyzing has some atoms that appear far from the
molecule because of periodic boundary conditions and the simulation had
iwrap on. Is there a way to move the coordinates so that all bonds are
unbroken? I believe the option is unwrap or autoimage in cpptraj? How do I
do 'unwrap' in pytraj? Or is there a different command that will work?
Thank you! Any help is appreciated!
-Shayna
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Received on Tue Jul 02 2019 - 14:00:02 PDT
