On 9/05/2010 11:19 PM, pawan raghav wrote:
Dear
I have defined pH = 7.0 in mdp file according to tutorial but
it shows an error. what is the criteria to set the different pH in .mdp
file.
There is surely no GROMACS tutorial that says this, because GROMACS
lacks such a feature, for good reason. See
http://www.gromacs.org/index.php?title=Documentation/How-tos/Constant_pH_Simulation
for discussion.
Mark
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