[gmx-users] MD simulation at different pH

[João Henriques]

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.niper at 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
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