Hi,
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.
Sid
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Received on Fri Feb 25 2011 - 11:00:02 PST
