Re: Free energy calculations

From: Jérôme Hénin (jerome.henin_at_ibpc.fr)
Date: Tue May 28 2013 - 05:36:55 CDT

Hi Karthik,

Yes, provided the long-range time steps are within the recommended range, the added integration error remains small and the free energy calculations should be unaffected.

Jerome

----- Original Message -----
>
> Hi all,
>
>
> I am interested in free energy calculations & system size is huge.
>
>
> Will it be a good idea to integrate with "rRESPA".
>
>
> Will the free energy profile with and without 'respa' converges to
> the same point?
>
>
>
>
> Thanks in advance,
>
>
> Karthik Kumar

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