[gmx-users] Finding Surface tension between two interface
David van der Spoel
spoel at xray.bmc.uu.se
Sun Feb 1 11:00:56 CET 2015
On 2015-02-01 00:56, Bishnu Acharya wrote:
> Hi, Gromacs user,
> I am doing the molecular dynamics simulation of NONANE and WATER. I am
> struggling to find the surface tension I mean inter facial tension between
> water and nonane. Could you please kindly provide some guide line for it.
> Furthermore I am using box structure 0.0 0.0 20.0 is it compulsory to
> create rectangular box? If so, could you please suggest me how to do it?
If you want water/nonane all you need to do is create a periodic box
with an amount of water and an amount of nonane. These will phase
separate and you will get two interfaces. Once in equilibrium you can
extract the surface tension from g_energy. Not that you have two
interface and have to divide the number by two, then check the units as
well, IIRC it is in milli Newton / meter which is 0.1 cP.
> Thank you
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
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