#  Deep learning the slow modes for rare events sampling
>> Luigi Bonati, GiovanniMaria Piccini, and Michele Parrinello, _arXiv preprint_ arXiv:2107.03943 (2021).

The zip file contains input data, code and output simulations related to the manuscript.

* `data` --> input files for running the simulations, together with outputs trajectories
* `mlcvs` --> python package to train the Deep-TICA CVs
* `plumed-libtorch-interface` --> interface to load Pytorch models in PLUMED2 for enhanced sampling
* `tutorial` --> jupyter notebook with tutorial to train the CVs

Each folder contains additional README files describing the contents.