[gmx-users] Convergence of system

Warren Gallin wgallin at ualberta.ca
Sun Jul 15 19:55:08 CEST 2018

I don’t think that autocorrelation is related to convergence of anything.

Autocorrelation will tell you how long an interval in a series has to be to extract statistically independent samples of same value.

Not clear that has anything to do with convergence, which is the point beyond which you are extracting values from a system that seems to have reached a stable equilibrium.

Warren Gallin

> On Jul 15, 2018, at 11:46 AM, SHYANTANI MAITI <shyantani.maiti at gmail.com> wrote:
> Dear all,
> How to understand whether a system converges from the time correlation
> function of the vectors formed by C-alpha? I have constructed the
> correlation
> function from the eigen vector values of the frames of the trajectory.
> After this I have applied the g_analyze function to the xvg file created
> from covar function of gromacs. How can I understand the convergence of
> system from the correlation function?
> -- 
> Best regards,
> *Shyantani Maiti*
> -- 
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