Enhanced sampling algorithms have emerged as powerful methods to extend the utility of
molecular dynamics simulations and allow the sampling of larger portions of the …

Metadynamics is a powerful technique for enhancing sampling in molecular dynamics
simulations and reconstructing the free‐energy surface as a function of few selected …

Data-driven interatomic potentials have emerged as a powerful tool for approximating ab
initio potential energy surfaces. The most time-consuming step in creating these interatomic …

Metadynamics is an enhanced sampling method of great popularity, based on the on-the-fly
construction of a bias potential that is a function of a selected number of collective variables …

In the host of numerical schemes devised to calculate free energy differences by way of
geometric transformations, the adaptive biasing force algorithm has emerged as a promising …

Efforts to combine theory and experiment to advance our knowledge of molecular processes
relevant to biophysics have been considerably enhanced by the contribution of statistical …

We present a method for determining the free-energy dependence on a selected number of
collective variables using an adaptive bias. The formalism provides a unified description …

Here we present a program aimed at free-energy calculations in molecular systems. It
consists of a series of routines that can be interfaced with the most popular classical …

Metadynamics is a powerful algorithm that can be used both for reconstructing the free
energy and for accelerating rare events in systems described by complex Hamiltonians, at …

In adaptive-bias enhanced sampling methods, a bias potential is added to the system to
drive transitions between metastable states. The bias potential is a function of a few …