Re: [AMBER] Autocorrelation function :

From: Kankana Bhattacharjee via AMBER <amber.ambermd.org>
Date: Fri, 22 Sep 2023 00:44:54 +0530

Ok. Thanks



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09/22/23,
12:44:45 AM

On Thu, Sep 21, 2023 at 6:35 PM Matthew Guberman-Pfeffer <
matthew.guberman-pfeffer.uconn.edu> wrote:

> 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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> > AMBER.ambermd.org
> >
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Received on Thu Sep 21 2023 - 12:30:02 PDT