Related Experiment Video
Updated: Jan 4, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Time-independent free energies from metadynamics via mean force integration
Veselina Marinova1, Matteo Salvalaglio1
1Thomas Young Centre and Department of Chemical Engineering, University College London, London WC1E 7JE, United Kingdom.
Abstract:
Inspired by thermodynamic integration, we propose a method for the calculation of time-independent free energy profiles from history-dependent biased simulations via Mean Force Integration (MFI). MFI circumvents the need for computing the ensemble average of the bias acting on the system c(t) and can be applied to different variants of metadynamics. Moreover, MFI naturally extends to aggregate information obtained from independent metadynamics simulations, allowing to converge free energy surfaces without the need to sample recrossing events in a single continuous trajectory. We validate MFI against one- and two-dimensional analytical potentials and by computing the conformational free energy landscape of ibuprofen in the bulk of its most common crystal phase.
More Related Videos
10:52Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
07:31Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches
Published on: September 1, 2023
Related Concept Videos
Gibbs Free Energy
Force and Potential Energy in One Dimension
Mean free path and Mean free time
Calculating Standard Free Energy Changes
Force and Potential Energy in Three Dimensions
An Introduction to Free Energy