Thanks everyone.
On Tue, Mar 16, 2010 at 9:57 PM, Bill Ross <ross.cgl.ucsf.edu> wrote:
> > This will override the wild-card definitions in the parm file. This
> > is because this parameter was defined last. If, for instance, you did
> > not use a -3 for the first line, then the second line would overwrite
> > the first (because a positive value in the last column tells leap to
> > terminate the series). However, for those dihedrals that the
> > wild-cards match that your definition above does not, those will still
> > take the values defined by the wild-card.
>
> The handling of multiplicities complicates this picture if memory
> of leap's algorithms is accurate. Leap's assignment of dihedrals is
> one of the most complicated bits of code that I have worked on.
>
> Bill
>
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Received on Tue Mar 16 2010 - 21:30:02 PDT
