[gmx-users] Reg: Surface tension of water

[André Farias de Moura]

no surface, no surface energy, just that simple...
check any colloid & surfaces textbook before you
try to calculate surface tension (and read the manual
as well, specially the section dealing with surface
coupling)
best
Andra

On Tue, Dec 7, 2010 at 9:28 AM, vinothkumar mohanakrishnan
<kmvinoth at gmail.com> wrote:
> No.. i didn't do that. I just filled the box with 865 water molecules based
> on my number density calculations and the box size is 3.255*3.255*2.545 and
> performed energy minimisation followed by NVT and NPT equilibration. what
> should i do now to get the correct surface tension?
>
> Regards
> Vinoth
>
> 2010/12/7 André Farias de Moura <moura at ufscar.br>
>>
>> did you increase the size of the box in one direction in order
>> to create a water/vacuum interface on each side of the water
>> slab?
>> best,
>> Andre
>>
>> On Tue, Dec 7, 2010 at 8:21 AM, vinothkumar mohanakrishnan
>> <kmvinoth at gmail.com> wrote:
>> > Hi all
>> >
>> > I want to calculate the surface tension of water using SPC model of
>> > water. I
>> > searched the mailing list and there is no post on the surface tension of
>> > water.I performed md simulation of 865 molecules of water in a triclinic
>> > box. I got the average surface tension value of water (300K) as 38.3299
>> > bar
>> > nm which is 3.832 mN/m where as the experimental surface tension value
>> > is
>> > 71.6 mN/m. why my surface tension value is very low and what is the
>> > reason?
>> > any help is highly appreciated.
>> >
>> > Regards
>> > Vinoth
>> >
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