Experiment Directed Simulation

Overview

This Experiment Directed Simulation module contains methods for adaptively determining linear bias parameters such that each biased CV samples a new target mean value. This module implements the stochastic gradient descent algorithm in the original EDS paper [140] as well as additional minimization algorithms for Coarse-Grained Directed Simulation [64]. There is a recent review on the method and its applications here: [2].

Notice that a similar method is available as MAXENT, although with different features and using a different optimization algorithm.

Installation

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

Usage

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

A tutorial using EDS specifically for biasing coordination number can be found on Andrew White's webpage.

Module Contents