[gmx-users] pH

Dmitriy Golubovsky dmitriy.golubovsky at gmail.com
Sun May 20 20:14:39 CEST 2007

Dear Guru!

have you got any idea, on what how to calculate pH. for the system?
i'm solving a promblem of coil-globule transition for polymer.
do the topology for my structure(opls ff), do MD in water (spc). get the
statiscts. everything is ok.
the summary charge is equal to zero. no dissociation.
so the question is - how to calculate pH. or it's not possible?
if it is possible, than how to variate this pH in some range.

I allready try to use genion, but didn't get good results, on case of very
big dependence of the results from the initial conformations of ions.

Dmitriy Golubovsky
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