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

[Bratin Kumar Das]

Hi,
     you may use gmx sasa for that. type gmx sasa -h for further information

On Tue, Jul 23, 2019 at 2:09 PM Meena Singh <meenadcat at gmail.com> wrote:

> 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
>
>
> --
> Warm Regards,
> Meena Singh
> IIT-Bombay, Mumbai
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