Dear David and all,
Thanks for the suggestions! I did increase the box size to twice that of the sheet dimensions. The sheet is 10 x 10 nm^2 and now is place in the center of a 20 x 20 x 20 nm^3 box with the droplet size of about 5 nm (4142 water molecules). I still see the droplet spreading. I will check the energies and also attempt the simulation with the cut-off distances. May be that will help. However, in a silica surface with no surface charges the drop remains a drop (as expected). I use the same mdp files for both the simulations. Sapna On Sun, Apr 21, 2013 at 12:14 PM, David van der Spoel <sp...@xray.bmc.uu.se>wrote: > On 2013-04-21 12:39, Dr. Vitaly Chaban wrote: > >> Yes, the water droplet should remain a droplet on graphene. >> >> Since you have a droplet, I assume you have much vacuum in the system. I >> would not use PME for such system, but would rather "compensate" it by >> using larger cutoffs. >> >> It could be an artifact if the box dimension is small compared to the > droplet (less than double the droplet size, make it at least three times > the droplet). In principle PME should work though. Check the energy before > and after the droplet spreads to see whether the energy goes down. > > > > If you need a simple advice, it is -- enlarge the box to avoid any >> interactions, which you would not have had in real experiment. >> > Indeed. > > > >> I also expect a specific behavior, if your droplet is very small. >> >> Maybe, I would simulate this system without PBC at all. >> >> >> Dr. Vitaly Chaban >> >> >> >> >> -- 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
