[gmx-users] MD simulation with varying pH

J Peterson think_beyond at aol.com
Thu Jul 5 09:03:56 CEST 2012

Dear GROMACS Users,

I'm planning to work on a protein that activates itself under lower pH
conditions. And I don't have any clues how to do it in GROMACS. My first
question is about the possibilities to do this in GROMACS, has anyone done
this before? It can even be a constant simulations at a particular
lower/higher pH or gradually lowering/increasing pH.

Any suggestion on this would give me a lead.


Peterson J 

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