Structure after per-residue energy decomposition

[Jaeyoon Kim]

I performed MMGBSA analysis of ligand-receptor complex and it seems to be good. One question is in the gmx_MMPBSA_ana, I could see the structure with contribution of energetic component through pymol. Is this structure with lowest free energy or just initial structure of MD simulation?

I want to compare which stuructural changes including interacting residues or distance between ligands and receptor.

[Mario Sergio Valdes]

It is the first frame structure of the trajectory. At the moment, this is not possible, but we are planning to implement it in future versions.