[gmx-users] auto-correlation time

[Netaly Khazanov]

Thank you Mark for your replay.

I've followed the potential energy term.
This is exactly what I did.

Regards,
Netaly

On Wed, Jan 10, 2018 at 1:04 AM, Mark Abraham <mark.j.abraham at gmail.com>
wrote:

> Hi,
>
> You can calculate the autocorrelation time of an observable, but not of a
> whole simulation. Tools like gmx energy and gmx analyse have such
> functionality, if you identify an observable of interest.
>
> Mark
>
> On Sun, Jan 7, 2018 at 2:33 PM Netaly Khazanov <netalyk at gmail.com> wrote:
>
> > Hi All,
> > I've performed REMD simulation and now I am wondering how to calculate
> > auto-correlation time of the simulation in order to be sure that it is
> > large than replica exchange frequency.
> > Any help will be appreciated.
> > Netaly
> >
> >
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> > Netaly
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-- 
Netaly