Re: [AMBER] Autocorrelation function :

From: Matthew Guberman-Pfeffer via AMBER <amber.ambermd.org>
Date: Thu, 21 Sep 2023 09:05:27 -0400

Autocorrelations can be calculated with the autocorr keyword in CPPTRAJ once you read in the data with the readdata keyword.
Hope that helps.

Best,
Matthew


> On Sep 21, 2023, at 5:39 AM, Kankana Bhattacharjee via AMBER <amber.ambermd.org> wrote:
>
> *Message sent from a system outside of UConn.*
>
>
> Dear AMBER users,
>
> I performed the MM-PBSA calculation of the protein-ligand complex. I have
> energetic components of each frames (energy.dat). Now how to perform
> autocorrelation function of the energetic components and total free
> energy change ?
>
> Your suggestions would be appreciated.
>
> Thanks & Regards
> Kankana Bhattacharjee
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Received on Thu Sep 21 2023 - 06:30:02 PDT