[gmx-users] umbrella sampling for determining interfacial energy
dgilgmx at gmail.com
Thu Aug 11 22:25:26 CEST 2016
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).
- P.-C. Li and D. E. Makarov, J. Phys. Chem. B 108, 745 (2004).
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.
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