[gmx-users] autocorrelation function

gozde ergin gozdeeergin at gmail.com
Thu Aug 27 15:50:08 CEST 2015


I am trying to estimate the autocorrelation of force.
To do that I need the get the time series of *the total bath force acting
on a molecule and this molecule is the pulled molecule that I use for
umbrella sampling*.
What is the difference between total bath force acting on a molecule and
sum of the forces of each atom on the system?
I got confuse about this term.
I know I can get the time series of total force by using g_traj and than
g_analyze give me the autocorrelation.



On Thu, Aug 27, 2015 at 8:59 AM, 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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