Dear João, Thank you for your suggestions.
Regards, Anand On Mon, Jun 26, 2017 at 3:47 PM, João Henriques < joao.m.a.henriq...@gmail.com> wrote: > Hi! > > You technically can't perform constant-pH simulations with a regular, > straight out of the box GROMACS distribution. You can change the residue > protonation states to mimic the "pH" you're interested in simulating, but > keep in mind that these will be fixed during the entire simulation, i.e. > there are no (de)protonation events. > > For actual constant-pH methods start by reading: > > http://www.gromacs.org/Documentation/How-tos/Constant_pH_Simulation > > There are other MD simulation packages natively distributed with the > ability to perform constant-pH simulations (e.g. AMBER). > > Best regards, > João > > > On Mon, Jun 26, 2017 at 3:14 AM, Anand Balupuri < > anandbalupuri.ni...@gmail.com> wrote: > > > Dear Gromacs users, > > > > I want to perform MD simulations at different pH using Gromacs 5.0. How > can > > I carry out such simulations? Any suggestions? > > > > Many thanks, > > Anand > > -- > > 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. -- 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.