Re: [AMBER] Turn of SMD after reaching target.

From: Feng Pan <>
Date: Fri, 2 Mar 2018 18:55:55 -0500

Hi, David

Sorry, right now there is no option of this, only you can do is stop the run
by your hand and restart a new one without SMD.

But thanks for your idea and I may add this function in the future patch or


On Fri, Mar 2, 2018 at 11:19 AM, David Sáez <> wrote:

> Dear Amber users, I want to generate the structure of a product, starting
> from my reactant.
> Usually I pull the atom using SMD (infe=1) and then perform an
> equilibration of the obtained structure.
> Do you know if it is possible, after reaching the target distance, to
> continue with the equilibration within the same job?
> Regards.
> David.
> _______________________________________________
> AMBER mailing list

Feng Pan
North Carolina State University
Department of Physics
AMBER mailing list
Received on Fri Mar 02 2018 - 16:00:02 PST
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