Hi Kester, You do realize that water is odd quantum stuff, with oxygens going about in a sea of protons? The main way to move a free proton is to rewire the O-H bonds. What effects do you want investigate with your simulations? That determines what setup you need.
Cheers, Tsjerk On Aug 21, 2014 6:46 AM, "Kester Wong" <kester2...@ibs.re.kr> wrote: > Dear all, > > > This might not be relevant to MD technicalities, but I guess I should give > it a shot. > > > I would like to simulate water droplets at different pH values. > > However, knowing that a realistic system would need 180k water molecules > to mimic a pH of 7. > > Is there another viable approach that I can use to simulate water droplets > from low to high pH values? > > > The original question was posted here: > > > https://www.researchgate.net/post/How_can_I_calculate_the_number_of_molecules_with_respect_to_the_pH-value_in_solution?_tpcectx=subscription_feed#53f576d7d4c11805568b469c > > > > Regards, > > Kester > > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.