Re: [gmx-users] Reg: Surface tension of water
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 482 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 listgmx-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
Re: [gmx-users] Reg: Surface tension of water
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 listgmx-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 -- gmx-users mailing listgmx-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 -- gmx-users mailing listgmx-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
Re: [gmx-users] Reg: Surface tension of water
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 listgmx-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
