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

From: Gerald Monard <Gerald.Monard.univ-lorraine.fr>
Date: Tue, 3 Nov 2015 19:33:41 +0100

On 11/03/2015 07:14 PM, Jason Swails 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!

 From the Amber15 doc, the equation given for rstwt seems to concern
only distances, not angles, or other "fancy" things (as Adrian said)
that restrain+coordinate can give you. But may be I haven't understood
everything from that chapter.

Because there are not so many tests for the restraint keyword, may be we
could start first by listing what works, what does not work or crashed
and then decide whether there is room or need for improvement.

Gerald.


>
> Torsions and angles are handled just fine.
>
> All the best,
> Jason

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Received on Tue Nov 03 2015 - 11:00:03 PST
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