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

MOLINFO 
STRUCTURE
compulsory keyword 
a file in pdb format containing a reference structure. 
=data/template.pdb  You cannot view the components that are calculated by each action for this input file. Sorry 
chaina: GROUP 
ATOMS
the numerical indexes for the set of atoms in the group. 
=1-1640  You cannot view the components that are calculated by each action for this input file. Sorry 
chainb: GROUP 
ATOMS
the numerical indexes for the set of atoms in the group. 
=1641-3280  You cannot view the components that are calculated by each action for this input file. Sorry 
chainc: GROUP 
ATOMS
the numerical indexes for the set of atoms in the group. 
=3281-4920  You cannot view the components that are calculated by each action for this input file. Sorry 
chaind: GROUP 
ATOMS
the numerical indexes for the set of atoms in the group. 
=4921-6560  You cannot view the components that are calculated by each action for this input file. Sorry 
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  You cannot view the components that are calculated by each action for this input file. Sorry 
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
  You cannot view the components that are calculated by each action for this input file. Sorry 
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
  You cannot view the components that are calculated by each action for this input file. Sorry 
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
  You cannot view the components that are calculated by each action for this input file. Sorry 
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
  You cannot view the components that are calculated by each action for this input file. Sorry 
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_.*)  You cannot view the components that are calculated by each action for this input file. Sorry 
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_.*)  You cannot view the components that are calculated by each action for this input file. Sorry 
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_.*)  You cannot view the components that are calculated by each action for this input file. Sorry 
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_.*)  You cannot view the components that are calculated by each action for this input file. Sorry 
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_.*)  You cannot view the components that are calculated by each action for this input file. Sorry 
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 
  You cannot view the components that are calculated by each action for this input file. Sorry 
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 
  You cannot view the components that are calculated by each action for this input file. Sorry 
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 
  You cannot view the components that are calculated by each action for this input file. Sorry 
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 
  You cannot view the components that are calculated by each action for this input file. Sorry 
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 
  You cannot view the components that are calculated by each action for this input file. Sorry 
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  You cannot view the components that are calculated by each action for this input file. Sorry 

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...