[gmx-users] g_lie + running MDS for a ligand only

Hi All, I want to use g_lie function of gromacs to calculate the binding free energy og a ligand with the protein. For the same I need to run two MDS, one for ligand only and one for ligand+protein complex (please correct if I am wrong). What are the checks that I should take care in this case,

Re: [gmx-users] g_lie + running MDS for a ligand only

vivek sharma wrote: Hi All, I want to use g_lie function of gromacs to calculate the binding free energy og a ligand with the protein. For the same I need to run two MDS, one for ligand only and one for ligand+protein complex (please correct if I am wrong). What are the checks that I