[gmx-users] Free energy of hydration for metal ion complexed with ligand

[Meena Singh]

Dear GROMACS users,

I want to calculate free energy of solvation of metal ion which is
complexed with nitrate and 2 molecules of ligand in ionic liquid (solvent).
What approach should I use?
Should I use GROMACS "bar" module only on metal ion (present in complexed
form) to calculate the free energy of solvation or metal ligand binding
free energy also play some role?
Please suggest the appropriate approach.

Thank you


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Warm Regards,
Meena Singh
IIT-Bombay, Mumbai