[gmx-users] water-air interface surface tension

[David van der Spoel]

On 2010-12-09 09.20, gromacs wrote:
> Hi, experts,
> I'd like to calculate the surface tension at water-air interface using
> Gromacs.
> which ensemble should i choose?
> when i run simulation, .mdp how can i select p-coupling?
> whether should i use p-coupling?
what do you think will happen when you use P coupling?

You may have a look in in
http://pubs.acs.org/cgi-bin/download.pl?la053284f/X8nx

> I can creat a air-water-air structure (.gro)
> Thanks?
>
>
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-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se