[gmx-users] FEP and error estimation

[David Mobley]

Tomas,

I've seen the paper and had been wanting to try playing around with it
a bit on my test system. Is it in 3.3 itself already, or do you mean
you've put it into your local version of 3.3? In either case, I'd be
interested in trying it out if you can provide documentation.

Thanks,
David



On 1/19/06, Tomas Kubar <tomas.kubar at uochb.cas.cz> wrote:
> hi
>
> we have implemented the "reverse cumulative averaging" technique for the
> thermodynamic-integration simulations in gmx 3.3. this automated
> procedure should provide both proper equilibration of the system at
> every lambda value and controlled uncertainty of dG/dlambda (and thus
> the error of resulting delta G) - Journal of Chemical Physics, Volume
> 120, Issue 6, pp. 2618-2628 (2004). maybe this could help you, maybe
> even someone else? what do the gmx-users think?
>
> tom
>
> Maik Goette wrote:
>
> > Thank you David
> >
> > I will discuss the problem with my colleagues first (and try to get an
> > appropriate solution), but maybe I will come back to your offer later. ;)
> >
> > Regards
> >
> > Maik Goette, Dipl. Biol.
>
>
>
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