Re: [AMBER] Simulation does not restart from restart file written in previous step.

From: David A Case <>
Date: Wed, 7 Mar 2018 08:52:36 -0500

On Wed, Mar 07, 2018, Abhilash J wrote:
> Thanks, Ruchika and Case for the help.
> Last restart file showed ligand far from the protein cavity.
> making a new restart file using autoimage command solved the issue.

Not sure if this is relevant or not: you should not use iwrap=1 in
simulations like this, since it may have been wrapping that caused the
symptoms you reported. [Of course, ignore this if you were not using

(Regular readers of this list know that I think there are no types of
simulation where iwrap=1 is appropriate.)


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Received on Wed Mar 07 2018 - 06:00:11 PST
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