[gmx-users] pH during free energy calculation

vivek sharma viveksharma.iitb at gmail.com
Mon Feb 9 13:42:54 CET 2015

Dear Experts and users,
I am running simulation for solvation free energy calculation using
thermodynamic integration approach (as mentioned in Justin's tutorial). My
system consist of a cation molecule, an anion molecule and bulk of solvent
I want to understand the pH of my system, what will be the default pH for
such a system? It will be helpful if anybody can comment on such a
simulation and help in understanding pH behavior of such systems?

Waiting for useful comments and insights from the community.


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