Ionisation state of protein residues

[Alexander Fokas]

Hello,

I am hoping to calculate the electric potential energy between a point dipole (namely, a pigment magnesium) and point charges in several pigment protein complexes. I was wandering if it is possible to output the ionisation state/ charges of all residues in each protein complex in a series of trajectories.

Many thanks, Alexander

[Lars Skjærven]

Try pdb2pqr potentially in a combo with bio3d.