Logarithmic Mean Force Dynamics

Overview

The LOGMFD module contains the LogMFD/LogPD method for enhanced sampling in a CV space and for on-the-fly free energy reconstruction along the CVs. This module implements the multiple-replica algorithm (LogPD [93]) as well as the single-replica algorithm (LogMFD [92]), the former invoking the Crooks-Jarzynski non-equilibrium work relation. In addition, TAMD/d-AFED [1] can also be implemented by this module.

Installation

This module is not installed by default. Add '--enable-modules=logmfd' to your './configure' command when building PLUMED to enable these features.

Usage

Currently, all features of the LOGMFD module are included in a single LOGMFD bias function: LOGMFD

Module Contents