The zip file contains code, input files and results of the paper: Bonati, Zhang and Parrinello, Neural networks based variationally enhanced sampling, PNAS (2019).

Contents:
0) Implementation of the DEEP-VES method in PLUMED2 (requires LibTorch).
1) Input (PLUMED) and results of the simulations of the Wolfe-Quapp potential
2) Inputs (PLUMED and GROMACS) and results of alanine dipeptide and tetrapeptide simulations
3) Inputs (PLUMED and LAMMPS) and results of the silicon crystallization simulations