PLUMED-NEST

Project ID: plumID:20.009
Source: Ub4/plumed-cv.dat
Originally used with PLUMED version: 2.6
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

#SETTINGS NREPLICAS=2
MOLINFO
This command is used to provide information on the molecules that are present in your system. More details
 
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
=1-652

#ubi1
a: 
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
 
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1,3,5,7,11,13,16,18,20,22,23,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,59,60,63,65,67,69,72,74,75,77,79,81,83,85,87,90,92,94,98,99,100,103,105,107,109,111,112,115,117,119,121,123,127,129,131,133,136,138,140,142,144,148,150 
NOPBC
 ignore the periodic boundary conditions when calculating distances
a1: 
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
 
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1,3,5,7,11,13,16,18,20,22,23,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,59,60,63,65,67,69,72,74,75 
NOPBC
 ignore the periodic boundary conditions when calculating distances
a2: 
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
 
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=77,79,81,83,85,87,90,92,94,98,99,100,103,105,107,109,111,112,115,117,119,121,123,127,129,131,133,136,138,140,142,144,148,150 
NOPBC
 ignore the periodic boundary conditions when calculating distances
#ubi2
b: 
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
 
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=164,166,168,170,174,176,179,181,183,185,186,189,191,193,195,197,199,201,203,205,207,209,211,213,215,217,219,222,223,226,228,230,232,235,237,238,240,242,244,246,248,250,253,255,257,261,262,263,266,268,270,272,274,275,278,280,282,284,286,290,292,294,296,299,301,303,305,307,311,313 
NOPBC
 ignore the periodic boundary conditions when calculating distances
b1: 
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
 
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=164,166,168,170,174,176,179,181,183,185,186,189,191,193,195,197,199,201,203,205,207,209,211,213,215,217,219,222,223,226,228,230,232,235,237,238 
NOPBC
 ignore the periodic boundary conditions when calculating distances
b2: 
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
 
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=,240,242,244,246,248,250,253,255,257,261,262,263,266,268,270,272,274,275,278,280,282,284,286,290,292,294,296,299,301,303,305,307,311,313 
NOPBC
 ignore the periodic boundary conditions when calculating distances
#ubi3
c: 
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
 
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=327,329,331,333,337,339,342,344,346,348,349,352,354,356,358,360,362,364,366,368,370,372,374,376,378,380,382,385,386,389,391,393,395,398,400,401,403,405,407,409,411,413,416,418,420,424,425,426,429,431,433,435,437,438,441,443,445,447,449,453,455,457,459,462,464,466,468,470,474,476 
NOPBC
 ignore the periodic boundary conditions when calculating distances
c1: 
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
 
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=327,329,331,333,337,339,342,344,346,348,349,352,354,356,358,360,362,364,366,368,370,372,374,376,378,380,382,385,386,389,391,393,395,398,400,401 
NOPBC
 ignore the periodic boundary conditions when calculating distances
c2: 
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
 
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=403,405,407,409,411,413,416,418,420,424,425,426,429,431,433,435,437,438,441,443,445,447,449,453,455,457,459,462,464,466,468,470,474,476 
NOPBC
 ignore the periodic boundary conditions when calculating distances
#ubi4
e: 
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
 
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=490,492,494,496,500,502,505,507,509,511,512,515,517,519,521,523,525,527,529,531,533,535,537,539,541,543,545,548,549,552,554,556,558,561,563,564,566,568,570,572,574,576,579,581,583,587,588,589,592,594,596,598,600,601,604,606,608,610,612,616,618,620,622,625,627,629,631,633,637,639 
NOPBC
 ignore the periodic boundary conditions when calculating distances
e1: 
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
 
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=490,492,494,496,500,502,505,507,509,511,512,515,517,519,521,523,525,527,529,531,533,535,537,539,541,543,545,548,549,552,554,556,558,561,563,564 
NOPBC
 ignore the periodic boundary conditions when calculating distances
e2: 
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
 
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=566,568,570,572,574,576,579,581,583,587,588,589,592,594,596,598,600,601,604,606,608,610,612,616,618,620,622,625,627,629,631,633,637,639 
NOPBC
 ignore the periodic boundary conditions when calculating distances

# distance between ubiquitins 
d1: 
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=a,b 
NOPBC
 ignore the periodic boundary conditions when calculating distances
The DISTANCE action with label d1 calculates a scalar quantityd2: 
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=a,c 
NOPBC
 ignore the periodic boundary conditions when calculating distances
The DISTANCE action with label d2 calculates a scalar quantityd3: 
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=a,e 
NOPBC
 ignore the periodic boundary conditions when calculating distances
The DISTANCE action with label d3 calculates a scalar quantityd4: 
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=b,c 
NOPBC
 ignore the periodic boundary conditions when calculating distances
The DISTANCE action with label d4 calculates a scalar quantityd5: 
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=b,e 
NOPBC
 ignore the periodic boundary conditions when calculating distances
The DISTANCE action with label d5 calculates a scalar quantityd6: 
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=c,e 
NOPBC
 ignore the periodic boundary conditions when calculating distances


#relativ orientation
The DISTANCE action with label d6 calculates a scalar quantitytor1: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=a1,a2,b1,b2 
NOPBC
 ignore the periodic boundary conditions when calculating distances
The TORSION action with label tor1 calculates a scalar quantitytor2: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=a1,a2,c1,c2 
NOPBC
 ignore the periodic boundary conditions when calculating distances
The TORSION action with label tor2 calculates a scalar quantitytor3: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=a1,a2,e1,e2 
NOPBC
 ignore the periodic boundary conditions when calculating distances
The TORSION action with label tor3 calculates a scalar quantitytor4: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=b1,b2,c1,c2 
NOPBC
 ignore the periodic boundary conditions when calculating distances
The TORSION action with label tor4 calculates a scalar quantitytor5: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=b1,b2,e1,e2 
NOPBC
 ignore the periodic boundary conditions when calculating distances
The TORSION action with label tor5 calculates a scalar quantitytor6: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=c1,c2,e1,e2 
NOPBC
 ignore the periodic boundary conditions when calculating distances

#global radius

The TORSION action with label tor6 calculates a scalar quantityrg: 
GYRATION
Calculate the radius of gyration, or other properties related to it. More details
 
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1,3,5,7,11,13,16,18,20,22,23,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,59,60,63,65,67,69,72,74,75,77,79,81,83,85,87,90,92,94,98,99,100,103,105,107,109,111,112,115,117,119,121,123,127,129,131,133,136,138,140,142,144,148,150,152,154,157,159,162,163,164,166,168,170,174,176,179,181,183,185,186,189,191,193,195,197,199,201,203,205,207,209,211,213,215,217,219,222,223,226,228,230,232,235,237,238,240,242,244,246,248,250,253,255,257,261,262,263,266,268,270,272,274,275,278,280,282,284,286,290,292,294,296,299,301,303,305,307,311,313,315,317,320,322,325,326,327,329,331,333,337,339,342,344,346,348,349,352,354,356,358,360,362,364,366,368,370,372,374,376,378,380,382,385,386,389,391,393,395,398,400,401,403,405,407,409,411,413,416,418,420,424,425,426,429,431,433,435,437,438,441,443,445,447,449,453,455,457,459,462,464,466,468,470,474,476,478,480,483,485,488,489,490,492,494,496,500,502,505,507,509,511,512,515,517,519,521,523,525,527,529,531,533,535,537,539,541,543,545,548,549,552,554,556,558,561,563,564,566,568,570,572,574,576,579,581,583,587,588,589,592,594,596,598,600,601,604,606,608,610,612,616,618,620,622,625,627,629,631,633,637,639,641,643,646,648,651,652 
NOPBC
 ignore the periodic boundary conditions when calculating distances

#linker angle
ALPHABETA
Calculate the alpha beta CV More details
 ...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=linktor1
REFERENCE
the reference values for each of the torsional angles
=0
ATOMS1
the atoms involved for each of the torsions you wish to calculate
=150,152,154,157
ATOMS2
the atoms involved for each of the torsions you wish to calculate
=152,154,157,159
ATOMS3
the atoms involved for each of the torsions you wish to calculate
=154,157,159,162
ATOMS4
the atoms involved for each of the torsions you wish to calculate
=157,159,162,163
ATOMS5
the atoms involved for each of the torsions you wish to calculate
=159,162,163,164
ATOMS6
the atoms involved for each of the torsions you wish to calculate
=162,163,164,166
... ALPHABETA

ALPHABETA
Calculate the alpha beta CV More details
 ...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=linktor2
REFERENCE
the reference values for each of the torsional angles
=0
ATOMS1
the atoms involved for each of the torsions you wish to calculate
=313,315,317,320
ATOMS2
the atoms involved for each of the torsions you wish to calculate
=315,317,320,322
ATOMS3
the atoms involved for each of the torsions you wish to calculate
=317,320,322,325
ATOMS4
the atoms involved for each of the torsions you wish to calculate
=320,322,325,326
ATOMS5
the atoms involved for each of the torsions you wish to calculate
=322,325,326,327
ATOMS6
the atoms involved for each of the torsions you wish to calculate
=325,326,327,329
... ALPHABETA

ALPHABETA
Calculate the alpha beta CV More details
 ...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=linktor3
REFERENCE
the reference values for each of the torsional angles
=0
ATOMS1
the atoms involved for each of the torsions you wish to calculate
=476,478,480,483
ATOMS2
the atoms involved for each of the torsions you wish to calculate
=478,480,483,485
ATOMS3
the atoms involved for each of the torsions you wish to calculate
=480,483,485,488
ATOMS4
the atoms involved for each of the torsions you wish to calculate
=483,485,488,489
ATOMS5
the atoms involved for each of the torsions you wish to calculate
=485,488,489,490
ATOMS6
the atoms involved for each of the torsions you wish to calculate
=488,489,490,492
... ALPHABETA


SAXS
Calculates SAXS intensity. More details
 ...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=test2
ATOMS
The atoms to be included in the calculation, e
=1-652
NOPBC
 Ignore the periodic boundary conditions when calculating distances

MARTINI
 Calculate SAXS for a Martini model

QVALUE1
Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, 
=0.02
QVALUE2
Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, 
=0.03
QVALUE3
Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, 
=0.04
QVALUE4
Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, 
=0.05
QVALUE5
Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, 
=0.06
QVALUE6
Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, 
=0.07
QVALUE7
Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, 
=0.08
QVALUE8
Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, 
=0.09
QVALUE9
Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, 
=0.1
QVALUE10
Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, 
=0.11
QVALUE11
Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, 
=0.12
QVALUE12
Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, 
=0.13
QVALUE13
Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, 
=0.14
QVALUE14
Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, 
=0.15
QVALUE15
Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, 
=0.16
QVALUE16
Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, 
=0.17
QVALUE17
Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, 
=0.18
QVALUE18
Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, 
=0.19
QVALUE19
Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, 
=0.2
QVALUE20
Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, 
=0.21

 
EXPINT1
Add an experimental value for each q value
=5.24833
 
EXPINT2
Add an experimental value for each q value
=4.39027
 
EXPINT3
Add an experimental value for each q value
=3.50363
 
EXPINT4
Add an experimental value for each q value
=2.70379
 
EXPINT5
Add an experimental value for each q value
=2.07676
 
EXPINT6
Add an experimental value for each q value
=1.62809
 
EXPINT7
Add an experimental value for each q value
=1.31061
 
EXPINT8
Add an experimental value for each q value
=1.07411
 
EXPINT9
Add an experimental value for each q value
=0.887992
EXPINT10
Add an experimental value for each q value
=0.738255
EXPINT11
Add an experimental value for each q value
=0.617356
EXPINT12
Add an experimental value for each q value
=0.518766
EXPINT13
Add an experimental value for each q value
=0.436834
EXPINT14
Add an experimental value for each q value
=0.367909
EXPINT15
Add an experimental value for each q value
=0.310039
EXPINT16
Add an experimental value for each q value
=0.261567
EXPINT17
Add an experimental value for each q value
=0.220234
EXPINT18
Add an experimental value for each q value
=0.183526
EXPINT19
Add an experimental value for each q value
=0.149622
EXPINT20
Add an experimental value for each q value
=0.117966
... SAXS

The SAXS action with label test2 calculates the following quantities:
 Quantity   
 Description  
test2.score
the Metainference score
test2.sigma
uncertainty parameter
test2.sigmaMean
uncertainty in the mean estimate
test2.neff
effective number of replicas
test2.acceptSigma
MC acceptance for sigma values
test2.q
The # SAXS of qlsaxs: 
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
=(test2\.q 
PARARG
the input for this action is the scalar output from one or more other actions without derivatives
=(test2\.exp


The STATS action with label lsaxs calculates the following quantities:
 Quantity   
 Description  
lsaxs.sqdevsum
the sum of the squared deviations between arguments and parameters
lsaxs.corr
the correlation between arguments and parameters
lsaxs.slope
the slope of a linear fit between arguments and parameters
lsaxs.intercept
the intercept of a linear fit between arguments and parameters
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
=bias
ARG
the input for this action is the scalar output from one or more other actions
=d1,d2,d3,d4,d5,d6,linktor1,linktor2,linktor3,rg,tor1,tor2,tor3,tor4,tor5,tor6
HEIGHT
the height of the Gaussian hills, one for all biases
=0.075
PACE
the frequency for hill addition, one for all biases
=200
BIASFACTOR
use well tempered metadynamics with this bias factor, one for all biases
=40
ADAPTIVE
use a geometric (=GEOM) or diffusion (=DIFF) based hills width scheme
=DIFF
GRID_WFILES
dump grid for the bias, default names are used if GRID_WSTRIDE is used without GRID_WFILES
=GRID.0,GRID.1,GRID.2,GRID.3,GRID.4,GRID.5,GRID.6,GRID.7,GRID.8,GRID.9,GRID.10,GRID.11,GRID.12,GRID.13,GRID.14,GRID.15
GRID_WSTRIDE
frequency for dumping the grid
=2000
#GRID_RFILES=GRID.0,GRID.1,GRID.2,GRID.3,GRID.4,GRID.5,GRID.6,GRID.7,GRID.8,GRID.9,GRID.10,GRID.11,GRID.12,GRID.13,GRID.14,GRID.15
SIGMA
the widths of the Gaussian hills
=1000
SIGMA_MIN
the lower bounds for the sigmas (in CV units) when using adaptive hills
=0.005,0.005,0.005,0.005,0.005,0.005,0.005,0.005,0.005,0.005,0.005,0.005,0.005,0.005,0.005,0.005
SIGMA_MAX
the upper bounds for the sigmas (in CV units) when using adaptive hills
=0.2,0.2,0.2,0.2,0.2,0.2,0.2,0.2,0.2,0.2,0.2,0.2,0.2,0.2,0.2,0.2

GRID_MIN
the lower bounds for the grid
=0,0,0,0,0,0,0,0,0,0,-pi,-pi,-pi,-pi,-pi,-pi
GRID_MAX
the upper bounds for the grid
=7,14,18,7,14,7,6,6,6,7,pi,pi,pi,pi,pi,pi

WALKERS_MPI
 Switch on MPI version of multiple walkers - not compatible with WALKERS_* options other than WALKERS_DIR
UPDATE_FROM
Only update this action from this time
=2000
... PBMETAD

The PBMETAD action with label bias calculates the following quantities:
 Quantity   
 Description  
bias.bias
the instantaneous value of the bias potential
METAINFERENCE
Calculates the Metainference energy for a set of experimental data. More details
 ...
SCALEDATA
 Set to TRUE if you want to sample a scaling factor common to all values and replicas
NOISETYPE
 functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)
=MOUTLIERS
AVERAGING
Stride for calculation of averaged weights and sigma_mean
=100
ARG
the input for this action is the scalar output from one or more other actions
=(test2\.q-.*),bias.bias 
REWEIGHT
 simple REWEIGHT using the latest ARG as energy
 
PARARG
reference values for the experimental data, these can be provided as arguments without derivatives
=(test2\.exp
SCALE_PRIOR
 either FLAT or GAUSSIAN
=FLAT
ADDOFFSET
 Set to TRUE if you want to sample an offset common to all values and replicas
OFFSET_PRIOR
 either FLAT or GAUSSIAN
=FLAT
OFFSET0
 initial value of the offset
=0 
OFFSET_MIN
minimum value of the offset
=-10 
OFFSET_MAX
maximum value of the offset
=10 
DOFFSET
maximum MC move of the offset
=0.01
SCALE0
 initial value of the scaling factor
=1.00 
SCALE_MIN
minimum value of the scaling factor
=0.8 
SCALE_MAX
maximum value of the scaling factor
=1.2 
DSCALE
maximum MC move of the scaling factor
=0.001
SIGMA0
 initial value of the uncertainty parameter
=0.01 
SIGMA_MIN
 minimum value of the uncertainty parameter
=0 
SIGMA_MAX
 maximum value of the uncertainty parameter
=0.05
OPTSIGMAMEAN
 Set to NONE/SEM to manually set sigma mean, or to estimate it on the fly
=SEM
LABEL
a label for the action so that its output can be referenced in the input to other actions
=bq
WRITE_STRIDE
 write the status to a file every N steps, this can be used for restart/continuation
=10000
STRIDE
the frequency with which the forces due to the bias should be calculated
=5
... METAINFERENCE


The METAINFERENCE action with label bq calculates the following quantities:
 Quantity   
 Description  
bq.bias
the instantaneous value of the bias potential
bq.sigma
uncertainty parameter
bq.sigmaMean
uncertainty in the mean estimate
bq.neff
effective number of replicas
bq.acceptSigma
MC acceptance for sigma values
bq.acceptScale
MC acceptance for scale value
bq.weight
weights of the weighted average
bq.biasDer
derivatives with respect to the bias
bq.scale
scale parameter
bq.offset
offset parameterensaxs: 
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
=(test2\.q-.*),bias.bias 
REWEIGHT
 simple REWEIGHT using the latest ARG as energy
The ENSEMBLE action with label ensaxs calculates a scalar quantitystatsq: 
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
=(ensaxs\.test2\.q 
PARARG
the input for this action is the scalar output from one or more other actions without derivatives
=(test2\.exp



The STATS action with label statsq calculates the following quantities:
 Quantity   
 Description  
statsq.sqdevsum
the sum of the squared deviations between arguments and parameters
statsq.corr
the correlation between arguments and parameters
statsq.slope
the slope of a linear fit between arguments and parameters
statsq.intercept
the intercept of a linear fit between arguments and parameters
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
=1000
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=(test2\.q-.*),(test2\.exp 
FILE
the name of the file on which to output these quantities
=CV.dat 
STRIDE
 the frequency with which the quantities of interest should be output
=100
PRINT
Print quantities to a file. More details
 
FILE
the name of the file on which to output these quantities
=RESTRAINTS 
ARG
the input for this action is the scalar output from one or more other actions
=bq 
STRIDE
 the frequency with which the quantities of interest should be output
=100
PRINT
Print quantities to a file. More details
 
FILE
the name of the file on which to output these quantities
=q.dat 
ARG
the input for this action is the scalar output from one or more other actions
=statsq.*,lsaxs 
STRIDE
 the frequency with which the quantities of interest should be output
=100
PRINT
Print quantities to a file. More details
 
FILE
the name of the file on which to output these quantities
=Analyse.dat 
ARG
the input for this action is the scalar output from one or more other actions
=d1,d2,d3,d4,d5,d6,linktor1,linktor2,linktor3,rg,tor1,tor2,tor3,tor4,tor5,tor6 
STRIDE
 the frequency with which the quantities of interest should be output
=100
PRINT
Print quantities to a file. More details
 
FILE
the name of the file on which to output these quantities
=ENSAXS 
ARG
the input for this action is the scalar output from one or more other actions
=(ensaxs\.test2\.q 
STRIDE
 the frequency with which the quantities of interest should be output
=100

enANA: 
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
=d1,d2,d3,d4,d5,d6,linktor1,linktor2,linktor3,rg,tor1,tor2,tor3,tor4,tor5,tor6,bias.bias 
REWEIGHT
 simple REWEIGHT using the latest ARG as energy
The ENSEMBLE action with label enANA calculates a scalar quantity
PRINT
Print quantities to a file. More details
 
FILE
the name of the file on which to output these quantities
=ENANA 
ARG
the input for this action is the scalar output from one or more other actions
=enANA 
STRIDE
 the frequency with which the quantities of interest should be output
=100