[gmx-users] Problem with the autocorrelation of Rg

[Erik Marklund]

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,
Erik

> 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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