From Enhanced Sampling to Reaction Profiles

Supporting material for 'From Enhanced Sampling to Reaction Profiles' Enrico Trizio* and Michele Parrinello, J. Phys. Chem. Lett. 2021, 12, 35, 8621–8626 doi.org/10.1021/acs.jpclett.1c02317

NOTE

For an updated version of the code and tutorials, also on other machine learning collective variables, check our mlcolvar library

Contents:

• Input files for the training of the models
• Input files for reproducing the simulations in the paper
• Trained models used in the paper

Tutorial

You can find a Google Colab notebook to use a NN to train a CV using the Deep-TDA model.

Contacts

For comments or questions, please write an email to enrico.trizio@iit.it

Cheers!