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.
http://www.gromacs.org/Documentation/How-tos/Constant_pH_Simulation
discussing various basic issues here.
Mark
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