Enhanced Sampling Aided Design of Molecular Photoswitches

Umberto Raucci, David M. Sanchez, Todd J. Martínez, and Michele Parrinello

J. Am. Chem. Soc. 2022, 144, 42, 19265–19271

This repository contains input files to reproduce the simulations reported in the paper

Requirements

• Pytorch and LibTorch
• PLUMED2

To import the model from Pytorch to PLUMED we have used the interface available here

Contact

If you have comments or questions please send an email to umbertoraucci [at] yahoo it