SELECT
This is part of the isdb module

Selects an argument based on the value of a SELECTOR.

Examples

In this example we use a simulated-tempering like approach activated by the RESCALE action. For each value of the scale parameter, we perform an independent Parallel Bias Metadynamics simulation (see PBMETAD). At each moment of the simulation, only one of the PBMETAD actions is activated, based on the current value of the associated SELECTOR. The SELECT action can then be used to print out the value of the (active) PBMETAD bias potential.

Click on the labels of the actions for more information on what each action computes
tested on v2.7
ene: ENERGY 
d: DISTANCE 
ATOMS
the pair of atom that we are calculating the distance between.
=1,2 SELECTOR
NAME
compulsory keyword name of the SELECTOR
=GAMMA
VALUE
compulsory keyword set (initial) value of the SELECTOR
=0 pbmetad0: PBMETAD
ARG
the input for this action is the scalar output from one or more other actions.
=d
SELECTOR
add forces and do update based on the value of SELECTOR
=GAMMA
SELECTOR_ID
value of SELECTOR
=0
SIGMA
compulsory keyword the widths of the Gaussian hills
=0.1
PACE
compulsory keyword the frequency for hill addition, one for all biases
=500
HEIGHT
the height of the Gaussian hills, one for all biases.
=1
BIASFACTOR
use well tempered metadynamics with this bias factor, one for all biases.
=8
FILE
files in which the lists of added hills are stored, default names are assigned using arguments if FILE is not found
=HILLS.0 pbmetad1: PBMETAD
ARG
the input for this action is the scalar output from one or more other actions.
=d
SELECTOR
add forces and do update based on the value of SELECTOR
=GAMMA
SELECTOR_ID
value of SELECTOR
=1
SIGMA
compulsory keyword the widths of the Gaussian hills
=0.1
PACE
compulsory keyword the frequency for hill addition, one for all biases
=500
HEIGHT
the height of the Gaussian hills, one for all biases.
=1
BIASFACTOR
use well tempered metadynamics with this bias factor, one for all biases.
=8
FILE
files in which the lists of added hills are stored, default names are assigned using arguments if FILE is not found
=HILLS.1 res: RESCALE ...
ARG
the input for this action is the scalar output from one or more other actions.
=ene,pbmetad0.bias,pbmetad1.bias
TEMP
compulsory keyword temperature
=300
SELECTOR
compulsory keyword name of the SELECTOR used for rescaling
=GAMMA
MAX_RESCALE
compulsory keyword maximum values for rescaling
=1.2
NOT_RESCALED
these last N arguments will not be scaled
=2
NBIN
compulsory keyword number of bins for gamma grid
=2
W0
could not find this keyword
=1000
BIASFACTOR
compulsory keyword bias factor
=100.0
BSTRIDE
compulsory keyword stride for writing bias
=2000
BFILE
compulsory keyword file name for bias
=bias.dat ... pbactive: SELECT
ARG
the input for this action is the scalar output from one or more other actions.
=pbmetad0.bias,pbmetad1.bias
SELECTOR
compulsory keyword name of the variable used to select
=GAMMA PRINT
ARG
the input for this action is the scalar output from one or more other actions.
=pbactive
STRIDE
compulsory keyword ( default=1 ) the frequency with which the quantities of interest should be output
=100
FILE
the name of the file on which to output these quantities
=COLVAR
Glossary of keywords and components
Compulsory keywords
SELECTOR name of the variable used to select
Options
NUMERICAL_DERIVATIVES

( default=off ) calculate the derivatives for these quantities numerically

ARG the input for this action is the scalar output from one or more other actions. The particular scalars that you will use are referenced using the label of the action. If the label appears on its own then it is assumed that the Action calculates a single scalar value. The value of this scalar is thus used as the input to this new action. If * or *.* appears the scalars calculated by all the proceeding actions in the input file are taken. Some actions have multi-component outputs and each component of the output has a specific label. For example a DISTANCE action labelled dist may have three components x, y and z. To take just the x component you should use dist.x, if you wish to take all three components then use dist.*.More information on the referencing of Actions can be found in the section of the manual on the PLUMED Getting Started. Scalar values can also be referenced using POSIX regular expressions as detailed in the section on Regular Expressions. To use this feature you you must compile PLUMED with the appropriate flag. You can use multiple instances of this keyword i.e. ARG1, ARG2, ARG3...