Dear fellow AMBER usersl,
I had a somewhat unrelated question about the artifacts that I sometimes see
when using ptraj to calculate dihedral angles (this may occur for other
calculations, but I've only experienced them for the dihedral calculations).
I've used simple transformations in ptraj (Y = Y < -100 ? Y + 360 : Y, as
Dr. Walker mentioned in one of his tutorials) to clean up my data in
Xmgrace. I was wondering, though, if anyone can tell me a way to know, if
you have a "wall" from -200ยบ to 200, whether you should add or subtract 360
from your Y values.
Thank you all, and have a great day,
--
Kamali Sripathi
Graduate Student, Medicinal Chemistry
Walter Laboratory
930 North University
Ann Arbor, MI, 48109
ksripath.umich.edu
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Received on Wed Apr 20 2011 - 13:30:03 PDT
