Re: [AMBER-Developers] [AMBER] &rst + distance + coordinate restraint

From: Carlos Simmerling <carlos.simmerling.gmail.com>
Date: Tue, 3 Nov 2015 13:19:18 -0500

agreed- in principle many of these could be useful (we discussed one as a
useful option today in our group meeting). however, support does seem to be
lacking and I've never understood the code well enough to take on debugging
or documenting it better.

On Tue, Nov 3, 2015 at 1:16 PM, Adrian Roitberg <roitberg.ufl.edu> wrote:

>
>
>
> > ‚ÄčThere is nothing you can do with the "natural language" restraints that
> > you can't do with the iat, igr1-8, and rstwt variables to my knowledge.
> > Someone please correct me if I'm mistaken!
> >
> > Torsions and angles are handled just fine.
> >
> > All the best,
> > Jason
> > ‚Äč
> Not quite
>
> natural language restraints can do point/plane, plane/plane and a number
> of other nifty tricks. Unfortunately, the support has more or less
> dropped and it is not implemented in any of our faster programs.
>
> adrian
>
> --
> Dr. Adrian E. Roitberg
> Professor.
> Department of Chemistry
> University of Florida
> roitberg.ufl.edu
> 352-392-6972
>
>
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Received on Tue Nov 03 2015 - 10:30:07 PST
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