[gmx-users] Problem with the autocorrelation of Rg

Erik Marklund erik.marklund at kemi.uu.se
Mon Jan 23 11:12:49 CET 2017

Dear Farideh,

Can you please inform us about how you calculated the ac? Hard to help otherwise. Also, is it exactly zero or just very small numbers?

Kind regards,

> On 23 Jan 2017, at 10:50, faride badalkhani <farideh.khamseh at gmail.com> wrote:
> Dear GROMACS users,
> I am performing umbrella sampling on a polymer-ligand system and I generate
> configurations successfully but the problem is that when I plot the
> autocorrelation function of Rg for each window it is zero for the whole
> time of simulation. I changed the run time for each window but nothing
> changed. Moreover, the initial polymer-ligand structure is equilibrated
> well.
> Any comment or suggestion will be greatly appreciated.
> Best,
> Farideh
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