ap_ligand_trajectory finds contacts between a ligand molecule and a protein.

It reads a multi-model PDB file and detects contacts in every model (e.g. frame). The output provides the interacting residues (name and residueId) along with the number of observations for this contact.

USAGE: ap_ligand_trajectory 2kwi.pdb GNP 3.5

where 2kwi.pdb id an input file, GNP the ligand code and 3.5 - contact distance in Angstroms


  • core::data::io::Pdb