[gmx-users] Re: Which structure to be used during covariance analysis

[bipin singh]

> Hello,
> I just want to know which structure to be used during covariance analysis
> with g_covar with
> -s flag(As stated in manual:All structures are fitted to the structure in
> the structure file),
> So which of the following structure would be appropriate to choose for
> covariance analysis,
> If we want to calculate covariance during the simulation(Production run)
>
> (i) Structure after energy minimization
> (ii)Structure after equilibration
> (iii)Original crystal structure
> --
> -----------------------
> *Regards,*
> Bipin Singh
>
>
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