MDTK

MDTK (Molecular Dynamics Toolkit) is a personal toolkit for assisting MD simulations using LAMMPS and OpenMM

Update log

05/10/2023: upload symmetrized polarizer and symLJ 06/29/2023: upload a LAMMPS-dump-liked reporter for OpenMM 04/04/2024: new "Misc" sub-module, including some useful tools for MD simulations and analysis; updated parsers

TODO

1. Input file readers and writers: LAMMPS data file, PDB file
2. Trajectory readers: LAMMPSTRJ file, PDB file
3. Analysis tools: Wrap/Unwrap for PDB box, Recenter, RDF, COM Calculator, MSD Calculator, Density Profile, ITIM, GDI, WCI