A collection of tools for processing raw simulation data for use in training a transferable coarse grained (CG) forcefield, using the MLCG library.
Before installing mlcg-tk, you must install the mlcg package by following the instructions at:
https://github.com/ClementiGroup/mlcg
Once mlcg is installed, you can install mlcg-tk as follows:
git clone git@github.com:ClementiGroup/mlcg-tk.git cd mlcg-tk pip install .
Extensive instructions on how to use the different tools are provided in the examples folder.