LOCALENSEMBLE
This is part of the function module

Calculates the average over multiple arguments.

If more than one collective variable is given for each argument then they are averaged separately. The average is stored in a component labelled label.cvlabel.

Examples

The following input tells plumed to calculate the chemical shifts for four different proteins in the same simulation box then average them, calculated the sum of the squared deviation with respect to the experimental values and applies a linear restraint.

Click on the labels of the actions for more information on what each action computes
tested on v2.8
MOLINFO 
STRUCTURE
compulsory keyword a file in pdb format containing a reference structure.
=data/template.pdb chaina: GROUP
ATOMS
the numerical indexes for the set of atoms in the group.
=1-1640 chainb: GROUP
ATOMS
the numerical indexes for the set of atoms in the group.
=1641-3280 chainc: GROUP
ATOMS
the numerical indexes for the set of atoms in the group.
=3281-4920 chaind: GROUP
ATOMS
the numerical indexes for the set of atoms in the group.
=4921-6560 WHOLEMOLECULES
ENTITY0
the atoms that make up a molecule that you wish to align.
=chaina
ENTITY1
the atoms that make up a molecule that you wish to align.
=chainb
ENTITY2
the atoms that make up a molecule that you wish to align.
=chainc
ENTITY3
the atoms that make up a molecule that you wish to align.
=chaind csa: CS2BACKBONE
ATOMS
The atoms to be included in the calculation, e.g.
=chaina
NRES
could not find this keyword
=100
DATA
could not find this keyword
=data/
TEMPLATE
compulsory keyword ( default=template.pdb ) A PDB file of the protein system.
=chaina.pdb
NOPBC
( default=off ) ignore the periodic boundary conditions when calculating distances
csb: CS2BACKBONE
ATOMS
The atoms to be included in the calculation, e.g.
=chainb
NRES
could not find this keyword
=100
DATA
could not find this keyword
=data/
TEMPLATE
compulsory keyword ( default=template.pdb ) A PDB file of the protein system.
=chainb.pdb
NOPBC
( default=off ) ignore the periodic boundary conditions when calculating distances
csc: CS2BACKBONE
ATOMS
The atoms to be included in the calculation, e.g.
=chainc
NRES
could not find this keyword
=100
DATA
could not find this keyword
=data/
TEMPLATE
compulsory keyword ( default=template.pdb ) A PDB file of the protein system.
=chainc.pdb
NOPBC
( default=off ) ignore the periodic boundary conditions when calculating distances
csd: CS2BACKBONE
ATOMS
The atoms to be included in the calculation, e.g.
=chaind
NRES
could not find this keyword
=100
DATA
could not find this keyword
=data/
TEMPLATE
compulsory keyword ( default=template.pdb ) A PDB file of the protein system.
=chaind.pdb
NOPBC
( default=off ) ignore the periodic boundary conditions when calculating distances
ensca: LOCALENSEMBLE
NUM
compulsory keyword the number of local replicas
=4
ARG1
the input for this action is the scalar output from one or more other actions.
=(csa\.ca_.*)
ARG2
the input for this action is the scalar output from one or more other actions.
=(csb\.ca_.*)
ARG3
the input for this action is the scalar output from one or more other actions.
=(csc\.ca_.*)
ARG4
the input for this action is the scalar output from one or more other actions.
=(csd\.ca_.*) enscb: LOCALENSEMBLE
NUM
compulsory keyword the number of local replicas
=4
ARG1
the input for this action is the scalar output from one or more other actions.
=(csa\.cb_.*)
ARG2
the input for this action is the scalar output from one or more other actions.
=(csb\.cb_.*)
ARG3
the input for this action is the scalar output from one or more other actions.
=(csc\.cb_.*)
ARG4
the input for this action is the scalar output from one or more other actions.
=(csd\.cb_.*) ensco: LOCALENSEMBLE
NUM
compulsory keyword the number of local replicas
=4
ARG1
the input for this action is the scalar output from one or more other actions.
=(csa\.co_.*)
ARG2
the input for this action is the scalar output from one or more other actions.
=(csb\.co_.*)
ARG3
the input for this action is the scalar output from one or more other actions.
=(csc\.co_.*)
ARG4
the input for this action is the scalar output from one or more other actions.
=(csd\.co_.*) enshn: LOCALENSEMBLE
NUM
compulsory keyword the number of local replicas
=4
ARG1
the input for this action is the scalar output from one or more other actions.
=(csa\.hn_.*)
ARG2
the input for this action is the scalar output from one or more other actions.
=(csb\.hn_.*)
ARG3
the input for this action is the scalar output from one or more other actions.
=(csc\.hn_.*)
ARG4
the input for this action is the scalar output from one or more other actions.
=(csd\.hn_.*) ensnh: LOCALENSEMBLE
NUM
compulsory keyword the number of local replicas
=4
ARG1
the input for this action is the scalar output from one or more other actions.
=(csa\.nh_.*)
ARG2
the input for this action is the scalar output from one or more other actions.
=(csb\.nh_.*)
ARG3
the input for this action is the scalar output from one or more other actions.
=(csc\.nh_.*)
ARG4
the input for this action is the scalar output from one or more other actions.
=(csd\.nh_.*) stca: STATS
ARG
the input for this action is the scalar output from one or more other actions.
=(ensca\.csa\.ca_.*)
PARARG
the input for this action is the scalar output from one or more other actions without derivatives.
=(csa\.expca_.*)
SQDEVSUM
( default=off ) calculates only SQDEVSUM
stcb: STATS
ARG
the input for this action is the scalar output from one or more other actions.
=(enscb\.csa\.cb_.*)
PARARG
the input for this action is the scalar output from one or more other actions without derivatives.
=(csa\.expcb_.*)
SQDEVSUM
( default=off ) calculates only SQDEVSUM
stco: STATS
ARG
the input for this action is the scalar output from one or more other actions.
=(ensco\.csa\.co_.*)
PARARG
the input for this action is the scalar output from one or more other actions without derivatives.
=(csa\.expco_.*)
SQDEVSUM
( default=off ) calculates only SQDEVSUM
sthn: STATS
ARG
the input for this action is the scalar output from one or more other actions.
=(enshn\.csa\.hn_.*)
PARARG
the input for this action is the scalar output from one or more other actions without derivatives.
=(csa\.exphn_.*)
SQDEVSUM
( default=off ) calculates only SQDEVSUM
stnh: STATS
ARG
the input for this action is the scalar output from one or more other actions.
=(ensnh\.csa\.nh_.*)
PARARG
the input for this action is the scalar output from one or more other actions without derivatives.
=(csa\.expnh_.*)
SQDEVSUM
( default=off ) calculates only SQDEVSUM
res: RESTRAINT
ARG
the input for this action is the scalar output from one or more other actions.
=stca.*,stcb.*,stco.*,sthn.*,stnh.*
AT
compulsory keyword the position of the restraint
=0.,0.,0.,0.,0.
KAPPA
compulsory keyword ( default=0.0 ) specifies that the restraint is harmonic and what the values of the force constants on each of the variables are
=0.,0.,0.,0.,0
SLOPE
compulsory keyword ( default=0.0 ) specifies that the restraint is linear and what the values of the force constants on each of the variables are
=16.,16.,12.,24.,0.5
Glossary of keywords and components
Compulsory keywords
NUM the number of local replicas
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...