Calulcation time enhancement .
Currently for the PLIP interaction calculation we write out the PDB files with such an AtomGroup selection:
atoms_selected = self.pdb_md.select_atoms(
f"protein or nucleic or resname {self.lig_name} or (resname HOH and around 10 resname {self.lig_name}) or resname {self.special}"
)
here we have the full protein, but only look at the area around the ligand. We can make such a selection:
atoms_selected = self.pdb_md.select_atoms(
f"((protein or nucleic) and around 20 resname {self.lig_name}) or "
f"(resname {self.lig_name}) or "
f"((resname HOH) and around 10 resname {self.lig_name}) or "
f"(resname {self.special})"
)
to make the amount of atoms that we write out smaller, increasing the speed