Assaf Martinez-Streignard, E.I. (author), Liu, X. (author), Lin, Peng (author), Erkens, S. (author) Pdb2dat, developed in Python, is an open-source, self-contained utility that facilitates the conversion of PDB files into LAMMPS data files, catering to the need of initializing atomistic simulation from initial atomic configurations. It extracts molecular details from PDB files, uses Rdkit and Xyz2mol for bonding analysis and 3D conformer...
journal article 2024