Action: SELECTOR

Module	isdb
Description	Usage
Defines a variable (of the type double) inside the PLUMED code that can be used and modified by other actions.

Details and examples

Defines a variable (of the type double) inside the PLUMED code that can be used and modified by other actions.

A SELECTOR can be used for example to activate or modify a bias based on its current value.

Examples

A typical example is the simulated-tempering like approach activated by RESCALE. In this example the total potential energy of the system is scaled by a parameter defined on a grid of dimension NBIN in the range from 1 to MAX_RESCALE. The value of the scaling parameter is determined by the current value of the SELECTOR GAMMA. The value of the SELECTOR is updated by a MC protocol inside the RESCALE class. A well-tempered metadynamics potential is used to enhance sampling in the SELECTOR space.

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

eneThe ENERGY action with label ene calculates the following quantities:
 Quantity   
 Type   
 Description  
ene
scalar
the internal energy:  ENERGYCalculate the total potential energy of the simulation box. More details

SELECTORDefines a variable (of the type double) inside the PLUMED code that can be used and modified by other actions. More details NAMEname of the SELECTOR=GAMMA VALUEset (initial) value of the SELECTOR=0

The SELECTOR action with label  calculates somethingRESCALEScales the value of an another action, being a Collective Variable or a Bias. More details ...
LABELa label for the action so that its output can be referenced in the input to other actions=resThe RESCALE action with label res calculates the following quantities:
 Quantity   
 Type   
 Description  
res.bias
scalar
the instantaneous value of the bias potential
res.igamma
scalar
gamma parameter
res.accgamma
scalar
MC acceptance for gamma
res.wtbias
scalar
well-tempered bias ARGthe labels of the scalars on which the bias will act=ene TEMPtemperature=300
SELECTORname of the SELECTOR used for rescaling=GAMMA MAX_RESCALEmaximum values for rescaling=1.2 NBINnumber of bins for gamma grid=2
W0initial bias height=1000 BIASFACTORbias factor=100.0 BSTRIDEstride for writing bias=2000 BFILEfile name for bias=bias.dat
...

PRINTPrint quantities to a file. More details FILEthe name of the file on which to output these quantities=COLVAR ARGthe labels of the values that you would like to print to the file=* STRIDE the frequency with which the quantities of interest should be output=100

Full list of keywords

The following table describes the keywords and options that can be used with this action

Keyword	Type	Default	Description
NAME	compulsory	none	name of the SELECTOR
VALUE	compulsory	none	set (initial) value of the SELECTOR