Dear Amber users,
In Biochemistry textbooks, an amide bond (NH-CO) in a peptide is planar.
But when I optimize a capped amino acid (e.g. ACE-Amino Acid-NME) the
dihedral HN-CO often becomes smaller than 180 degrees (say, 165 degrees).
Do I need to constrain the HN-CO to 180 degrees to obtain an optimized
structure that is used in a RESP charge derivation.
Thanks.
Sanghwa Han
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Jan 09 2009 - 01:15:38 PST
