[gmx-users] pH during free energy calculation

[vivek sharma]

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
molecules.
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.


regards,
Vivek