[AMBER] Turn of SMD after reaching target.

From: David Sáez <davidsaez.udec.cl>
Date: Fri, 2 Mar 2018 17:19:40 +0100

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?


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Received on Fri Mar 02 2018 - 08:30:04 PST
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