Greetings all,
I am trying to compare the stability of two protein-ligand systems where ligands differ. I am trying to observe the difference of interaction energy between the ligands. Would it be correct to make energy groups of Protein, Solvent, Ligand, and compare the energy obtainable by g_energy? I am confused because in one tutorial I do also have to run simulation with only the ligand and solvents. If it were to be correct, would comparing the sum of the LJ-14:Protein-LIG and Coul-14:Protein-LIG of each ligand be okay? Many thanks in advance, John -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
