Orientation Colvars Question

From: Xander Gonzalez (xandergonz1_at_gmail.com)
Date: Mon Jul 29 2019 - 17:17:27 CDT


I have been following the "Exploring Complex Conformational Transition
Pathways" tutorial and trying to apply it to my own structure. In my case I
am trying to rotate two segments of a structure away from each other, using
one colvar for each segment. When I use the orientation.tcl script modified
with the correct atom selections I get seemingly incorrect quaternions, in
the trajectories the protein first distorts slightly and then does not move
further. I would really appreciate any troubleshooting ideas about this.
Thank you for your time.


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