[AMBER] improper dihedral torsion parameters for fused rings on tryptophan

From: Sidney Elmer <paulymer.gmail.com>
Date: Fri, 25 Feb 2011 10:37:23 -0800


When I had "verbosity 2" set in tleap, I noticed some warnings when building
the improper torsion parameters, see below:

---- snip ----
Building improper torsion parameters.
 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB
        atoms are: NE1 CZ2 CE2 CD2
 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA
        atoms are: CG CE2 CD2 CE3

---- snip ----

These happen to be the impropers for the fused rings on tryptophan. Is this
correct? I have built other molecules where I include these improper angles
on the fused rings; should I remove them? Thanks for your help.

AMBER mailing list
Received on Fri Feb 25 2011 - 11:00:02 PST
Custom Search