Re: [gmx-users] MD simulation at different pH

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

Re: [gmx-users] MD simulation at different pH

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.

[gmx-users] MD simulation at different pH

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