Reply To: interaction energies between atoms

[Anonymous]

I am making wild guesses at some of the function names here:


scorefxn(pose) #score the pose
for each EnergyEdge in pose.energies().EnergyGraph: #iterate through the energy graph
#check if this is a protein-ligand edge - by differing chain or some other criterion
if pose.conformation().chain(EnergyEdge.upstream_residue_num) != pose.conformation().chain(EnergyEdge.downstream_residue_num)
print energy stuff