README.md

Enhanced sampling and free energy

Luigi Bonati$\tiny{\dagger}$, Enrico Trizio$\tiny{\dagger \ddagger}$

$\dagger$ Italian Institute of Technology - IIT, $\ddagger$ University of Milano-Bicocca - UNIMIB

Mail: [email protected], [email protected] $,\cdot,$ Twitter: @GroupParrinello, @LuigiBonati, @TrizioEnrico

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TUTORIAL 1: NaCl dissociation in water with enhanced sampling

Abstract: The aim of this tutorial is to provide a basic workflow for the study of rare events with CV-based enhanced sampling techinque OPES (On-the-fly Probability Enhanced Sampling).

-----------------------> Click here for NaCl_dissociation_colab_notebook <-------------------------

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TUTORIAL 2: Machine learning collective variables

Abstract: The aim of this tutorial is to illustrate how we can design collective variables in a data-driven way, starting from local fluctuations of a set of physical descriptors in the metastable states.

Reference paper: Bonati, Rizzi and Parrinello, JCPL (2020) [arXiv].

-------------------------------> Click here for mlcvs_colab_notebook <---------------------------------

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You can access the Github repository with all the useful data at this link