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

Sadaf Rani sadafrani6 at gmail.com
Tue Dec 10 19:08:01 CET 2019


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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