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?<br>
<br>Regards<br>Vinoth<br><br><div class="gmail_quote">2010/12/7 André Farias de Moura <span dir="ltr"><<a href="mailto:moura@ufscar.br">moura@ufscar.br</a>></span><br><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
did you increase the size of the box in one direction in order<br>
to create a water/vacuum interface on each side of the water<br>
slab?<br>
best,<br>
Andre<br>
<div><div></div><div class="h5"><br>
On Tue, Dec 7, 2010 at 8:21 AM, vinothkumar mohanakrishnan<br>
<<a href="mailto:kmvinoth@gmail.com">kmvinoth@gmail.com</a>> wrote:<br>
> Hi all<br>
><br>
> I want to calculate the surface tension of water using SPC model of water. I<br>
> searched the mailing list and there is no post on the surface tension of<br>
> water.I performed md simulation of 865 molecules of water in a triclinic<br>
> box. I got the average surface tension value of water (300K) as 38.3299 bar<br>
> nm which is 3.832 mN/m where as the experimental surface tension value is<br>
> 71.6 mN/m. why my surface tension value is very low and what is the reason?<br>
> any help is highly appreciated.<br>
><br>
> Regards<br>
> Vinoth<br>
><br>
</div></div>> --<br>
> gmx-users mailing list <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br>
> <a href="http://lists.gromacs.org/mailman/listinfo/gmx-users" target="_blank">http://lists.gromacs.org/mailman/listinfo/gmx-users</a><br>
> Please search the archive at<br>
> <a href="http://www.gromacs.org/Support/Mailing_Lists/Search" target="_blank">http://www.gromacs.org/Support/Mailing_Lists/Search</a> before posting!<br>
> Please don't post (un)subscribe requests to the list. Use the<br>
> www interface or send it to <a href="mailto:gmx-users-request@gromacs.org">gmx-users-request@gromacs.org</a>.<br>
> Can't post? Read <a href="http://www.gromacs.org/Support/Mailing_Lists" target="_blank">http://www.gromacs.org/Support/Mailing_Lists</a><br>
><br>
<font color="#888888">--<br>
gmx-users mailing list <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br>
<a href="http://lists.gromacs.org/mailman/listinfo/gmx-users" target="_blank">http://lists.gromacs.org/mailman/listinfo/gmx-users</a><br>
Please search the archive at <a href="http://www.gromacs.org/Support/Mailing_Lists/Search" target="_blank">http://www.gromacs.org/Support/Mailing_Lists/Search</a> before posting!<br>
Please don't post (un)subscribe requests to the list. Use the<br>
www interface or send it to <a href="mailto:gmx-users-request@gromacs.org">gmx-users-request@gromacs.org</a>.<br>
Can't post? Read <a href="http://www.gromacs.org/Support/Mailing_Lists" target="_blank">http://www.gromacs.org/Support/Mailing_Lists</a><br>
</font></blockquote></div><br>