Re: [AMBER] for what kind of post simulation analysis I need to do reweighing?

From: Thakur, Abhishek <axt651.miami.edu>
Date: Tue, 9 Aug 2016 15:08:32 +0000

I have done aMD so I see that I need to reweigh it before gong for post simulation analysis.

So want to know for which kind of analysis I need to do reweighing.

________________________________
From: Adrian Roitberg <roitberg.ufl.edu>
Sent: Tuesday, August 9, 2016 4:04:05 AM
To: AMBER Mailing List
Subject: Re: [AMBER] for what kind of post simulation analysis I need to do reweighing?

reweighing of what ?

Adrian


On 8/9/16 11:01 AM, Thakur, Abhishek wrote:
> Hi
>
> I need help to know that for what kind of post simulation analysis I need to do reweighing?
>
> Is it done for the analysis which include collective variables like PCA only? Or I need to do it for distance, angle, RMSD, RMSF, H bonding etc also?
>
>
>
> Thanking you,
>
> Abhishek
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Dr. Adrian E. Roitberg
University of Florida Research Foundation Professor.
Department of Chemistry
University of Florida
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Received on Tue Aug 09 2016 - 08:30:04 PDT
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