[gmx-users] Query on Protein-ligand interaction energy calculation

[abhinav kv]

Hi..

Is it possible to break down the "Potential Energy" term of the
gromacs steepest
descent energy minimization output into its individual components of
protein-ligand interaction energy without running a free energy
simulation...?
I would also be very useful if you could please elaborate on breaking down
the internal terms using gmx convert-tpr and mdrun -rerun and use of g_bar
on energy.edr to obtain these values.



Regards,

Abhinav.