[gmx-users] Energy minimization by keeping heavy atom fixed

I have a protein structure determined by x-ray crystallography method where hydrogen atoms were missing. I have added hydrogen atom. Now i need to do energy minimization of this protein by keeping the heavy atom fixed at their crystallographic position. How can I manage which atoms to be fixed and

[gmx-users] How to do Energy minimization and MD of protein-new ligand complex

I am new to Gromacs. I have a protein where ligand is bound to it. I got this complex after carrying out docking of ligand to protein.The ligand is new. So no topology and parameter files are available. At first i want to carryout energy minimization of this complex and then I want to find out