Re: minimise in restarting first equilibration step

From: Josh Vermaas (
Date: Mon Apr 13 2020 - 12:16:35 CDT

Hi Asma,

Not unless you want to minimize something after dynamics has started
(unlikely). The minimize command should only be active when you want to
do minimization, which is usually only the very first equilibration step.


On 4/13/20 8:37 AM, Khoualdi Asma Feriel wrote:
> Hello,
> since the first equilibration step was stopped on hitting wall time
> without finishing, I want to use restart files to resume it. Since it
> is the first step, should I keep the minimize option in namd
> configuration file?
> Best,
> Asma Feriel

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