[gmx-users] How to set restraints for Protein-ligand complex in free energy calculation?

[Bratin Kumar Das]

Hi
   You can use gmx genrestr option for restraining the ligand using same
force constant. Define the position restrain in topology file. Please
follow the protein-ligand tutorial of Dr. Lemkul

On Tue 10 Dec, 2019, 11:39 PM Sadaf Rani, <sadafrani6 at gmail.com> wrote:

> I have a protein having two ligands, for which I want to calculate absolute
> free energy. Could you please suggest me how should I set restraints for
> two ligands simultaneously?
> I am trying to do it the first time, any help would really be appreciated.
>
> Thanks in advance.
>
> Sadaf
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