[gmx-users] MD simulation with varying pH

Mark Abraham Mark.Abraham at anu.edu.au
Thu Jul 5 09:35:29 CEST 2012

On 07/05/2012 05:03 PM, J Peterson wrote:
> 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.

discussing various basic issues here.


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