[gmx-users] Re: simulation at particular pH

Vojtěch Spiwok Vojtech.Spiwok at vscht.cz
Wed Aug 9 10:49:30 CEST 2006

Dear Luisa
The web tool propKa http://propka.chem.uiowa.edu/
might be useful in prediction of protonation states
of your protein at givven pH. Simulation with a
constant pH (with dynamic protonation state
assignment) was reported and might be an idea
for further gromacs development.


> Hello to everybody,
>    I am new to this mailing list and I am writing because I wonder if anybody knows how can I set up the pH of the system in gramacs.
> Thank you to everybody
> Luisa

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