ap_molecule_diffusion calculates average displacement of a small molecule as a function of time over a trajectory

If a multi-model PDB file was given, the program prints contact count observed in all models

USAGE: ap_molecule_diffusion trajectory.pdb HOH box_side

where trajectory.pdb is the input file multimodel-PDB file HOH is the PDB-id of molecules for which the displacement will be evaluated


  • core::data::basic::Vec3Cubic