[gmx-users] Running Free enrgy simulation for ionic molecules

[vivek sharma]

Hi all,
I want to calculate free energy of solvation for ionic molecules using
thermodynamics approach as mentioned by Garrido et al. Is it possible to
apply the same protocol to calculate free energy for ionic molecules as
applied over alkanes by Garrido et al.?

I am looking for guidance/comments/suggestions on calculating free energy
of solvation using MD approach.

regards,
Vivek