Re: [AMBER] how to know that adequate equilibration from rmsd curve of equilibration

From: Bill Ross <ross.cgl.ucsf.edu>
Date: Thu, 28 May 2009 16:42:13 +0100

> I am running 100 ps equilibration run before going for production run. I
> just want to that is there any criteria to know that equilibration was
> adequate from rmsd curve of the equilibration run. Or I have to check all
> other parameters?

I would graph energy components, volume, and anything else that comes
to mind - to be sure and to learn more.

Bill

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Received on Fri May 29 2009 - 01:10:41 PDT
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