ENSEMBLE

This is part of the function module

Calculates the replica averaging of a collective variable over multiple replicas.

Each collective variable is averaged separately and stored in a component labelled label.cvlabel.

Examples

The following input tells plumed to calculate the distance between atoms 3 and 5 and the average it over the available replicas.

Click on the labels of the actions for more information on what each action computes

dist: DISTANCE 
ATOMS
the pair of atom that we are calculating the distance between. 
=3,5 The DISTANCE action with label dist calculates a single scalar value
ens: ENSEMBLE 
ARG
compulsory keyword 
the labels of the values from which the function is calculated 
=dist The ENSEMBLE action with label ens calculates a single scalar value
PRINT 
ARG
compulsory keyword 
the labels of the values that you would like to print to the file 
=dist,ens.dist The PRINT action with label 

Glossary of keywords and components

Description of components

The names of the components in this action can be customized by the user in the actions input file. However, in addition to the components that can be customized the following quantities will always be output

Quantity	Description
.#!custom	the names of the output components for this action depend on the actions input file see the example inputs below for details

Compulsory keywords

ARG	the labels of the values from which the function is calculated

Options

NUMERICAL_DERIVATIVES	( default=off ) calculate the derivatives for these quantities numerically
REWEIGHT	( default=off ) simple REWEIGHT using the latest ARG as energy
CENTRAL	( default=off ) calculate a central moment instead of a standard moment
TEMP	the system temperature - this is only needed if you are reweighting
MOMENT	the moment you want to calculate in alternative to the mean or the variance
POWER	the power of the mean (and moment)