AMBER Archive (2004)

Subject: Re: AMBER: Restrain or freeze molecule question?

From: David A. Case (case_at_scripps.edu)
Date: Thu Jun 24 2004 - 10:24:37 CDT

On Thu, Jun 24, 2004, Guillaume Bollot wrote:

> I would like to know if it's possible in AMBER7 to restrain internal
> coordinate of the substrat with the possibility to move within antibody
> site (like AutoDock)? In fact, I would like to keep the ab-initio geometry
> from Gaussian.

You can restrain individual internal coordinates, using the "NMR" restraints.
If the ligand is simple enough, you could probably add enough of these to keep
it pretty rigid. There is no command to keep it exactly rigid, however.

...dac

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