[gmx-users] autocorrelation function

[Mark Abraham]

Hi,

Basic GROMACS tutorials cover how to look at time series recorded in the
mdrun output files, e.g. for kinetic energy.

Mark

On Thu, Aug 27, 2015 at 1:20 PM Sunil Ghimire <ghimiresunil48 at gmail.com>
wrote:

> Dear sir, how to get the time series ? I need some ellaboration.
> On 27 Aug 2015 12:44, "Mark Abraham" <mark.j.abraham at gmail.com> wrote:
>
> > Hi,
> >
> > Get the time series, and then use your favourite numerical analysis
> package
> > (or gmx analyze).
> >
> > Mark
> >
> > On Thu, Aug 27, 2015 at 5:33 AM Sunil Ghimire <ghimiresunil48 at gmail.com>
> > wrote:
> >
> > > Dear sir ,
> > >         How can we compute the autocorrelation function of the
> > temperature
> > > or kinetic energy ? I want to calculate thermal conductivity of noble
> > gases
> > > from green - kubo formalism.
> > > --
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