Project ID: plumID:19.025
Source: run-c22/plumed.dat
Originally used with PLUMED version: 2.4
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr

Click on the labels of the actions for more information on what each action computes
tested onv2.9
tested onmaster
#SETTINGS NREPLICAS=2
# this is optional and tell to VIM that this is a PLUMED file
# vim: ft=plumed
Enables syntax highlighting for PLUMED files in vim. See here for more details.
# see comments just below this input file
MOLINFO
This command is used to provide information on the molecules that are present in your system. More details
MOLTYPE
what kind of molecule is contained in the pdb file - usually not needed since protein/RNA/DNA are compatible
=protein
STRUCTURE
a file in pdb format containing a reference structure
=template.pdb
WHOLEMOLECULES
This action is used to rebuild molecules that can become split by the periodic boundary conditions. More details
ENTITY0
the atoms that make up a molecule that you wish to align
=1-111
# CVs, Psi9, Phi1 are not defined psi1:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-1
the four atoms that are required to calculate the psi dihedral for residue 1. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi2:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-2
the four atoms that are required to calculate the psi dihedral for residue 2. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi3:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-3
the four atoms that are required to calculate the psi dihedral for residue 3. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi4:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-4
the four atoms that are required to calculate the psi dihedral for residue 4. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi5:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-5
the four atoms that are required to calculate the psi dihedral for residue 5. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi6:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-6
the four atoms that are required to calculate the psi dihedral for residue 6. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi7:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-7
the four atoms that are required to calculate the psi dihedral for residue 7. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi8:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-8
the four atoms that are required to calculate the psi dihedral for residue 8. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances

phi2:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-2
the four atoms that are required to calculate the phi dihedral for residue 2. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi3:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-3
the four atoms that are required to calculate the phi dihedral for residue 3. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi4:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-4
the four atoms that are required to calculate the phi dihedral for residue 4. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi5:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-5
the four atoms that are required to calculate the phi dihedral for residue 5. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi6:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-6
the four atoms that are required to calculate the phi dihedral for residue 6. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi7:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-7
the four atoms that are required to calculate the phi dihedral for residue 7. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi8:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-8
the four atoms that are required to calculate the phi dihedral for residue 8. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi9:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-9
the four atoms that are required to calculate the phi dihedral for residue 9. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances

# Bulky Trp residue dihedral dihtrp_cacb:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=67,47,49,52 dihtrp_cbcg:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=47,49,52,53
gyr:
GYRATION
Calculate the radius of gyration, or other properties related to it. More details
TYPE
The type of calculation relative to the Gyration Tensor you want to perform
=RADIUS
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=
@CA-1
the CA atom in residue 1. Click here for more information.
,
@CA-2
the CA atom in residue 2. Click here for more information.
,
@CA-3
the CA atom in residue 3. Click here for more information.
,
@CA-4
the CA atom in residue 4. Click here for more information.
,
@CA-5
the CA atom in residue 5. Click here for more information.
,
@CA-6
the CA atom in residue 6. Click here for more information.
,
@CA-7
the CA atom in residue 7. Click here for more information.
,
@CA-8
the CA atom in residue 8. Click here for more information.
,
@CA-9
the CA atom in residue 9. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances

# PBMetaD
PBMETAD
Used to performed Parallel Bias metadynamics. More details
...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=pb
ARG
the input for this action is the scalar output from one or more other actions
=phi2,phi3,phi4,phi5,phi6,phi7,phi8,phi9,psi1,psi2,psi3,psi4,psi5,psi6,psi7,psi8,dihtrp_cacb,dihtrp_cbcg
SIGMA
the widths of the Gaussian hills
=1000
SIGMA_MIN
the lower bounds for the sigmas (in CV units) when using adaptive hills
=0.06,0.06,0.06,0.06,0.06,0.06,0.06,0.06,0.06,0.06,0.06,0.06,0.06,0.06,0.06,0.06,0.06,0.06
SIGMA_MAX
the upper bounds for the sigmas (in CV units) when using adaptive hills
=0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6
ADAPTIVE
use a geometric (=GEOM) or diffusion (=DIFF) based hills width scheme
=DIFF
HEIGHT
the height of the Gaussian hills, one for all biases
=0.5
PACE
the frequency for hill addition, one for all biases
=200
BIASFACTOR
use well tempered metadynamics with this bias factor, one for all biases
=34
GRID_MIN
the lower bounds for the grid
=-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi
GRID_MAX
the upper bounds for the grid
=pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi
GRID_WSTRIDE
frequency for dumping the grid
=50000
WALKERS_MPI
Switch on MPI version of multiple walkers - not compatible with WALKERS_* options other than WALKERS_DIR
... PBMETAD
# output from the collective variable
PRINT
Print quantities to a file. More details
FILE
the name of the file on which to output these quantities
=COLVAR
ARG
the input for this action is the scalar output from one or more other actions
=gyr,phi2,phi3,phi4,phi5,phi6,phi7,phi8,phi9,psi1,psi2,psi3,psi4,psi5,psi6,psi7,psi8,dihtrp_cacb,dihtrp_cbcg
STRIDE
the frequency with which the quantities of interest should be output
=2000
# EXPERIMENTAL DATA SECTION
# RDCs (Grzesiek et al.) # xGAAWAASS
RDC
Calculates the (Residual) Dipolar Coupling between two atoms. More details
...
NOPBC
ignore the periodic boundary conditions when calculating distances
GYROM
Add the product of the gyromagnetic constants for the bond
=-72.5388
SCALE
Add the scaling factor to take into account concentration and other effects
=0.001
ATOMS1
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=18,19
COUPLING1
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-5.4
ATOMS2
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=25,26
COUPLING2
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-1.26
ATOMS3
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=35,36
COUPLING3
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-5.22
ATOMS4
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=45,46
COUPLING4
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.91
ATOMS5
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=69,70
COUPLING5
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=2.33
ATOMS6
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=79,80
COUPLING6
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-2.88
ATOMS7
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=89,90
COUPLING7
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-8.37
ATOMS8
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=100,101
COUPLING8
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-3.78
LABEL
a label for the action so that its output can be referenced in the input to other actions
=nh
DOSCORE
activate metainference
ARG
the input for this action is the scalar output from one or more other actions
=pb.bias
NOISETYPE
functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)
=MGAUSS
REWEIGHT
simple REWEIGHT using the ARG as energy
OPTSIGMAMEAN
Set to NONE/SEM to manually set sigma mean, or to estimate it on the fly
=SEM
AVERAGING
Stride for calculation of averaged weights and sigma_mean
=200
REGRES_ZERO
stride for regression with zero offset
=200
SIGMA0
initial value of the uncertainty parameter
=1.0
SIGMA_MIN
minimum value of the uncertainty parameter
=0.0001
SIGMA_MAX
maximum value of the uncertainty parameter
=5.0
DSIGMA
maximum MC move of the uncertainty parameter
=0.1
WRITE_STRIDE
write the status to a file every N steps, this can be used for restart/continuation
=10000 ... RDC
mnh:
BIASVALUE
Takes the value of one variable and use it as a bias More details
ARG
the input for this action is the scalar output from one or more other actions
=nh.score
# ExAAWAASx
RDC
Calculates the (Residual) Dipolar Coupling between two atoms. More details
...
NOPBC
ignore the periodic boundary conditions when calculating distances
GYROM
Add the product of the gyromagnetic constants for the bond
=179.9319
SCALE
Add the scaling factor to take into account concentration and other effects
=0.001
ATOMS1
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=5,6
COUPLING1
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=12.95
ATOMS2
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=27,28
COUPLING2
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=11.5
ATOMS3
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=37,38
COUPLING3
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=21.42
ATOMS4
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=47,48
COUPLING4
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-9.37
ATOMS5
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=71,72
COUPLING5
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=10.01
ATOMS6
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=81,82
COUPLING6
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=15.01
ATOMS7
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=91,92
COUPLING7
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=15.73
LABEL
a label for the action so that its output can be referenced in the input to other actions
=caha
DOSCORE
activate metainference
ARG
the input for this action is the scalar output from one or more other actions
=pb.bias
NOISETYPE
functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)
=MGAUSS
REWEIGHT
simple REWEIGHT using the ARG as energy
OPTSIGMAMEAN
Set to NONE/SEM to manually set sigma mean, or to estimate it on the fly
=SEM
AVERAGING
Stride for calculation of averaged weights and sigma_mean
=200
REGRES_ZERO
stride for regression with zero offset
=200
SIGMA0
initial value of the uncertainty parameter
=1.0
SIGMA_MIN
minimum value of the uncertainty parameter
=0.0001
SIGMA_MAX
maximum value of the uncertainty parameter
=5.0
DSIGMA
maximum MC move of the uncertainty parameter
=0.1
WRITE_STRIDE
write the status to a file every N steps, this can be used for restart/continuation
=10000 ... RDC
mcaha:
BIASVALUE
Takes the value of one variable and use it as a bias More details
ARG
the input for this action is the scalar output from one or more other actions
=caha.score
# xGxAWxASx
JCOUPLING
Calculates $^3J $ coupling constants for a dihedral angle. More details
...
NOPBC
ignore the periodic boundary conditions when calculating distances
TYPE
Type of J-coupling to compute (HAN,HAHN,CCG,NCG,CUSTOM)
=HAN
ATOMS1
the 4 atoms involved in each of the bonds for which you wish to calculate the J-coupling
=
@psi-2
the four atoms that are required to calculate the psi dihedral for residue 2. Click here for more information.
COUPLING1
Add an experimental value for each coupling
=-0.49
ATOMS2
the 4 atoms involved in each of the bonds for which you wish to calculate the J-coupling
=
@psi-4
the four atoms that are required to calculate the psi dihedral for residue 4. Click here for more information.
COUPLING2
Add an experimental value for each coupling
=-0.54
ATOMS3
the 4 atoms involved in each of the bonds for which you wish to calculate the J-coupling
=
@psi-5
the four atoms that are required to calculate the psi dihedral for residue 5. Click here for more information.
COUPLING3
Add an experimental value for each coupling
=-0.53
ATOMS4
the 4 atoms involved in each of the bonds for which you wish to calculate the J-coupling
=
@psi-7
the four atoms that are required to calculate the psi dihedral for residue 7. Click here for more information.
COUPLING4
Add an experimental value for each coupling
=-0.39
ATOMS5
the 4 atoms involved in each of the bonds for which you wish to calculate the J-coupling
=
@psi-8
the four atoms that are required to calculate the psi dihedral for residue 8. Click here for more information.
COUPLING5
Add an experimental value for each coupling
=-0.39
LABEL
a label for the action so that its output can be referenced in the input to other actions
=jhan ... JCOUPLING
# xxAAWAASS
JCOUPLING
Calculates $^3J $ coupling constants for a dihedral angle. More details
...
NOPBC
ignore the periodic boundary conditions when calculating distances
TYPE
Type of J-coupling to compute (HAN,HAHN,CCG,NCG,CUSTOM)
=HAHN
ATOMS1
the 4 atoms involved in each of the bonds for which you wish to calculate the J-coupling
=
@phi-2
the four atoms that are required to calculate the phi dihedral for residue 2. Click here for more information.
COUPLING1
Add an experimental value for each coupling
=6.05
ATOMS2
the 4 atoms involved in each of the bonds for which you wish to calculate the J-coupling
=
@phi-3
the four atoms that are required to calculate the phi dihedral for residue 3. Click here for more information.
COUPLING2
Add an experimental value for each coupling
=5.95
ATOMS3
the 4 atoms involved in each of the bonds for which you wish to calculate the J-coupling
=
@phi-4
the four atoms that are required to calculate the phi dihedral for residue 4. Click here for more information.
COUPLING3
Add an experimental value for each coupling
=6.44
ATOMS4
the 4 atoms involved in each of the bonds for which you wish to calculate the J-coupling
=
@phi-5
the four atoms that are required to calculate the phi dihedral for residue 5. Click here for more information.
COUPLING4
Add an experimental value for each coupling
=6.53
ATOMS5
the 4 atoms involved in each of the bonds for which you wish to calculate the J-coupling
=
@phi-6
the four atoms that are required to calculate the phi dihedral for residue 6. Click here for more information.
COUPLING5
Add an experimental value for each coupling
=5.93
ATOMS6
the 4 atoms involved in each of the bonds for which you wish to calculate the J-coupling
=
@phi-7
the four atoms that are required to calculate the phi dihedral for residue 7. Click here for more information.
COUPLING6
Add an experimental value for each coupling
=6.98
ATOMS7
the 4 atoms involved in each of the bonds for which you wish to calculate the J-coupling
=
@phi-8
the four atoms that are required to calculate the phi dihedral for residue 8. Click here for more information.
COUPLING7
Add an experimental value for each coupling
=7.16
LABEL
a label for the action so that its output can be referenced in the input to other actions
=jhahn ... JCOUPLING
# xxxxWxxxx
JCOUPLING
Calculates $^3J $ coupling constants for a dihedral angle. More details
...
NOPBC
ignore the periodic boundary conditions when calculating distances
TYPE
Type of J-coupling to compute (HAN,HAHN,CCG,NCG,CUSTOM)
=CCG
ATOMS1
the 4 atoms involved in each of the bonds for which you wish to calculate the J-coupling
=
@chi1-5
the four atoms that are required to calculate the chi1 dihedral for residue 5. Click here for more information.
COUPLING1
Add an experimental value for each coupling
=1.59
LABEL
a label for the action so that its output can be referenced in the input to other actions
=jccg ... JCOUPLING
# xxxxWxxxx
JCOUPLING
Calculates $^3J $ coupling constants for a dihedral angle. More details
...
NOPBC
ignore the periodic boundary conditions when calculating distances
TYPE
Type of J-coupling to compute (HAN,HAHN,CCG,NCG,CUSTOM)
=NCG
ATOMS1
the 4 atoms involved in each of the bonds for which you wish to calculate the J-coupling
=
@chi1-5
the four atoms that are required to calculate the chi1 dihedral for residue 5. Click here for more information.
COUPLING1
Add an experimental value for each coupling
=1.21
LABEL
a label for the action so that its output can be referenced in the input to other actions
=jncg ... JCOUPLING
METAINFERENCE
Calculates the Metainference energy for a set of experimental data. More details
...
ARG
the input for this action is the scalar output from one or more other actions
=(jhan\.j-.*),(jhahn\.j-.*),(jccg\.j.*),(jncg\.j.*),pb.bias
PARARG
reference values for the experimental data, these can be provided as arguments without derivatives
=(jhan\.exp-.*),(jhahn\.exp-.*),(jccg\.exp.*),(jncg\.exp
NOISETYPE
functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)
=MGAUSS
REWEIGHT
simple REWEIGHT using the latest ARG as energy
OPTSIGMAMEAN
Set to NONE/SEM to manually set sigma mean, or to estimate it on the fly
=SEM
AVERAGING
Stride for calculation of averaged weights and sigma_mean
=200
SIGMA0
initial value of the uncertainty parameter
=2.5
SIGMA_MIN
minimum value of the uncertainty parameter
=0.0001
SIGMA_MAX
maximum value of the uncertainty parameter
=5.0
DSIGMA
maximum MC move of the uncertainty parameter
=0.1
WRITE_STRIDE
write the status to a file every N steps, this can be used for restart/continuation
=10000
LABEL
a label for the action so that its output can be referenced in the input to other actions
=byj ... METAINFERENCE # # Chemical shifts cs:
CS2BACKBONE
Calculates the backbone chemical shifts for a protein. More details
NOPBC
ignore the periodic boundary conditions when calculating distances
ATOMS
The atoms to be included in the calculation, e
=1-111
DATADIR
The folder with the experimental chemical shifts
=data
TEMPLATE
A PDB file of the protein system
=template.pdb
DOSCORE
activate metainference
ARG
the input for this action is the scalar output from one or more other actions
=pb.bias
NOISETYPE
functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)
=MOUTLIERS
REWEIGHT
simple REWEIGHT using the ARG as energy
OPTSIGMAMEAN
Set to NONE/SEM to manually set sigma mean, or to estimate it on the fly
=SEM
AVERAGING
Stride for calculation of averaged weights and sigma_mean
=200
SIGMA0
initial value of the uncertainty parameter
=4.0
SIGMA_MIN
minimum value of the uncertainty parameter
=0.0001
SIGMA_MAX
maximum value of the uncertainty parameter
=5.0
DSIGMA
maximum MC move of the uncertainty parameter
=0.1
WRITE_STRIDE
write the status to a file every N steps, this can be used for restart/continuation
=10000 mcs:
BIASVALUE
Takes the value of one variable and use it as a bias More details
ARG
the input for this action is the scalar output from one or more other actions
=cs.score
# output from METAINFERENCE
FLUSH
This command instructs plumed to flush all the open files with a user specified frequency. More details
STRIDE
the frequency with which all the open files should be flushed
=10000
PRINT
Print quantities to a file. More details
ARG
the input for this action is the scalar output from one or more other actions
=nh.score,nh.acceptSigma,nh.weight,nh.scale,(nh\.sigma
STRIDE
the frequency with which the quantities of interest should be output
=2000
FILE
the name of the file on which to output these quantities
=BAYES.RDC.NH
PRINT
Print quantities to a file. More details
ARG
the input for this action is the scalar output from one or more other actions
=caha.score,caha.acceptSigma,caha.weight,caha.scale,(caha\.sigma
STRIDE
the frequency with which the quantities of interest should be output
=2000
FILE
the name of the file on which to output these quantities
=BAYES.RDC.CAHA
PRINT
Print quantities to a file. More details
ARG
the input for this action is the scalar output from one or more other actions
=byj
STRIDE
the frequency with which the quantities of interest should be output
=2000
FILE
the name of the file on which to output these quantities
=BAYES.J
PRINT
Print quantities to a file. More details
ARG
the input for this action is the scalar output from one or more other actions
=cs.score,cs.acceptSigma,cs.weight,(cs\.sigma
STRIDE
the frequency with which the quantities of interest should be output
=2000
FILE
the name of the file on which to output these quantities
=BAYES.CS
# Calculate weighted ensemble average
ENSEMBLE
Calculates the replica averaging of a collective variable over multiple replicas. More details
...
ARG
the input for this action is the scalar output from one or more other actions
=(nh\.rdc-.*),(caha\.rdc-.*),pb.bias
REWEIGHT
simple REWEIGHT using the latest ARG as energy
LABEL
a label for the action so that its output can be referenced in the input to other actions
=ens ... ENSEMBLE
# We use the analogous function for all other observables
STATS
Calculates statistical properties of a set of collective variables with respect to a set of reference values. More details
...
ARG
the input for this action is the scalar output from one or more other actions
=(ens\.nh\.rdc
PARARG
the input for this action is the scalar output from one or more other actions without derivatives
=(nh\.exp
LABEL
a label for the action so that its output can be referenced in the input to other actions
=nhst ... STATS
STATS
Calculates statistical properties of a set of collective variables with respect to a set of reference values. More details
...
ARG
the input for this action is the scalar output from one or more other actions
=(ens\.caha\.rdc
PARARG
the input for this action is the scalar output from one or more other actions without derivatives
=(caha\.exp
LABEL
a label for the action so that its output can be referenced in the input to other actions
=cahast ... STATS
PRINT
Print quantities to a file. More details
ARG
the input for this action is the scalar output from one or more other actions
=nhst.*,cahast
FILE
the name of the file on which to output these quantities
=STATS
STRIDE
the frequency with which the quantities of interest should be output
=2000
ENDPLUMED
Terminate plumed input. More details