[gmx-users] Reg: Surface tension of water

[vinothkumar mohanakrishnan]

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
> >
> > --
> > gmx-users mailing list    gmx-users at gromacs.org
> > http://lists.gromacs.org/mailman/listinfo/gmx-users
> > Please search the archive at
> > http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> > Please don't post (un)subscribe requests to the list. Use the
> > www interface or send it to gmx-users-request at gromacs.org.
> > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> >
> --
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20101207/eb78b258/attachment.html>