Re: Equilibration and production run

From: Ajasja Ljubetič (
Date: Mon May 16 2016 - 03:23:29 CDT


Yes, you can certainly do this. Based on the some metric (for example RMSD)
you can also decide how much of the initial trajectory to discard.


On 16 May 2016 at 08:25, <> wrote:

> hi all
> Since there is no difference between equilibration and final
> production run, after minimizing my system, can i directly go for long
> simulation and later on discard the initial portion of simulation which is
> showing significant change in rmsd. I feel like i can but i want to make
> sure i am not wrong.
> Thanks
> Dhiraj

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