Action: ENSEMBLE
| Module | function |
|---|---|
| Description | Usage |
| Calculates the replica averaging of a collective variable over multiple replicas. |   |
Input
The arguments that serve as the input for this action are specified using one or more of the keywords in the following table.
| Keyword | Type | Description |
|---|---|---|
| ARG | scalar | the labels of the values from which the function is calculated |
Further details and examples
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: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=3,5 ens: ENSEMBLECalculates the replica averaging of a collective variable over multiple replicas. More details ARGthe labels of the values from which the function is calculated=dist PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=dist,ens.dist
Syntax
The following table describes the keywords and options that can be used with this action
| Keyword | Type | Default | Description |
|---|---|---|---|
| ARG | input | none | the labels of the values from which the function is calculated |
| NUMERICAL_DERIVATIVES | optional | false | calculate the derivatives for these quantities numerically |
| REWEIGHT | optional | false | simple REWEIGHT using the latest ARG as energy |
| CENTRAL | optional | false | calculate a central moment instead of a standard moment |
| TEMP | optional | not used | the system temperature - this is only needed if you are reweighting |
| MOMENT | optional | not used | the moment you want to calculate in alternative to the mean or the variance |
| POWER | optional | not used | the power of the mean (and moment) |