PyL3dMD - Python LAMMPS 3D Molecular Descriptors Package
A Python-based post-processing routines, called PyL3dMD, for calculating 3D molecular descriptors from molecular dynamics (MD) simulations. PyL3dMD is compatible with the popular simulation package LAMMPS and enables users to compute more than 2000 3D molecular descriptors from atomic trajectories generated by MD simulations.
Cite: Panwar, P.; Yang, Q.; Martini, A. PyL3dMD - Python LAMMPS 3D Molecular Descriptors Package. GitHub. 2023. https://github.com/panwarp/PyL3dMD.
Panwar, P.; Yang, Q.; Martini, A. 2023. PyL3dMD - Python LAMMPS 3D Molecular Descriptors Package. Journal of Cheminformatics (UNDER REVIEW).
