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
release.
Best
Feng
On Fri, Mar 2, 2018 at 11:19 AM, David Sáez <davidsaez.udec.cl> 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.
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>
--
Feng Pan
Ph.D.
North Carolina State University
Department of Physics
Email: fpan3.ncsu.edu
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Received on Fri Mar 02 2018 - 16:00:02 PST
