PDB2DAT: Automating LAMMPS data file generation from PDB molecular systems using Python, Rdkit, and Pysimm

Eli I. Assaf, Xueyan Liu 0014, Peng Lin, Sandra Erkens. PDB2DAT: Automating LAMMPS data file generation from PDB molecular systems using Python, Rdkit, and Pysimm. Softw. Impacts, 20:100656, 2024. [doi]

Abstract

Abstract is missing.