[gmx-users] Ramachandran Plot
Mungikar, Amol Arvind (UMR-Student)
mungikar at umr.edu
Sun Feb 15 19:10:01 CET 2004
This may sound very trivial! But, here it goes ...After solvating a
small 8-residue peptide (there is no glycine in my peptide) in water for
10 ns, the peptide structure I am getting at the end of 10ns shows
torsion angles phi and psi angles going in the disallowed regions of
Ramachandran Plot. Well, I know that this is not the 'representative'
structure of the peptide! But, is there any way to avoid going in the
disallowed regions of the Ramachandran Plot, or maybe I am doing
Is there any way I can constraint only the omega (C-N) angle while
keeping phi and psi free?
I request all of you to kindly help me understand the concept. Thank you
very much in advance.
Amol A Mungikar
University of Missouri, Rolla
MO USA 65401
Email: Mungikar at umr.edu
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