Hello Marie--
>
> I've been doing some water refinements using the script from the
> gb1_rdc example in eginput and I get this term DIHE (it wasn't
> present while running the annealing script) that has rather large
> energies comparatively to noes or CDIH. ?How do I output those
> violations or how do I know what's creating this term. ?Shouldn't it
> be part of the IMPR term?
>
The DIHE term is required during water refinement to act as the normal
dihedral portion of the force field during that calculation. The DIHE
force constants are low, so violations are more likely. In general, I
would evaluate the dihedral quality with a tool like molprobity or
whatcheck, rather than the fit of this term.
best regards--
Charles
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--
Charles Schwieters email: Charles at Schwieters.org
www: http://schwieters.org/cds
phone: (301) 402-4914 PGP key: http://schwieters.org/cds/pgp.txt
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