AMBER Archive (2009)

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

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Thu May 28 2009 - 10:42:13 CDT

> 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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