[gmx-users] Free energy between surfaces

[Steven Neumann]

Cheers pal! :)

Steven

On Sat, Feb 18, 2012 at 9:42 AM, Jianguo Li <ljggmx at yahoo.com.sg> wrote:

> One way to get the free energy is to measure the force as a function of
> distance and do the integration to get the PMF, as used in the paper:
> Ronen Zangi, Morten Hagen, and B. J. Berne. 2007. Effect of Ions on the
> Hydrophobic Interaction between Two Plates. J. AM. CHEM. SOC. 2007, 129,
> 4678-4686
>
> Jianguo
>   ------------------------------
> *From:* Steven Neumann <s.neumann08 at gmail.com>
> *To:* Discussion list for GROMACS users <gmx-users at gromacs.org>
> *Sent:* Saturday, 18 February 2012, 17:25
> *Subject:* [gmx-users] Free energy between surfaces
>
> Dear Gmx Users,
>
> I am wondering whether you know a technique for calculating the free
> energy between charged surfaces - I want to calculate distance when the
> deltaG=0 so that the surfaces are in equilibrium - closer distance will
> make that they repeal each other, longer (deltaG<0). Will Umbrella Samling
> would be ok for those calculations? If I pull a whole surface away from
> another (in NPT) the box vectors will descrease to maintain the same
> density of water. Thus, the surface will be smaller, am I right? How about
> pbc?
>
> If you have any ideas, please share!
>
> Steven
>
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