[gmx-users] umbrella sampling for determining interfacial energy

[Dan Gil]

Hi, this is a good coincidence, but I think I do something very similar to
what you just described.

I use umbrella sampling to estimate the free energy profile as a function
of distance from a liquid-vapor interface. Then, the free energy cost of
adsorption to the interface can be approximated. I can imagine that it
should work just as well with liquid-solid interfaces.

I found these references helpful.

A. M. Ferrenberg and R. H. Swendsen, Phys. Rev. Lett. 63, 1195 (1989).
 http://dx.doi.org/10.1103/PhysRevLett.63.1195
- P.-C. Li and D. E. Makarov, J. Phys. Chem. B 108, 745 (2004).
 http://dx.doi.org/10.1021/jp0363895

On Thu, Aug 11, 2016 at 2:58 PM, Ray Chao <xiaoainisa at gmail.com> wrote:

> Hi, gmx users,
>
> I am doing research on liquid-solid interface. I see that the umbrella
> sampling can be used to calculate the binding energy, so I am wondering if
> the umbrella sampling can be used to calculate the interfacial free energy
> between different liquids and solids by pulling the liquid towards the
> solid surface. If not, is there any other way to do this in Gromacs?
>
> Thank you very much.
> --
> Gromacs Users mailing list
>
> * Please search the archive at http://www.gromacs.org/
> Support/Mailing_Lists/GMX-Users_List before posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>