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 <kmvin...@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 <mo...@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 >> <kmvin...@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-us...@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-requ...@gromacs.org. >> > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >> > >> -- >> gmx-users mailing list gmx-us...@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-requ...@gromacs.org. >> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > -- > gmx-users mailing list gmx-us...@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-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- gmx-users mailing list gmx-users@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-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists