PLUMED-NEST

Project ID: plumID:20.014
Source: PLUMED_input_files/AB42_alone/plumed/plumed.dat
Originally used with PLUMED version: 2.6.0
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
#this is the master plumed.dat file for metadynamic metainference simulations

# define groups
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
=../system/template.pdb
The MOLINFO action with label  calculates something
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
=1-627
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

#include file with definition of metadynamics CVs
INCLUDE
Includes an external input file, similar to #include in C preprocessor. More details. Show included file
 
FILE
file to be included
=CVs.dat
# The command:
# INCLUDE FILE=CVs.dat
# ensures PLUMED loads the contents of the file called CVs.dat
# The contents of this file are shown below (click the red comment to hide them).
#This is the metadynamics CV file

#CV1 alpha helix
The INCLUDE action with label CVs.dat calculates something
ALPHARMSD
Probe the alpha helical content of a protein structure. More details
 
RESIDUES
this command is used to specify the set of residues that could conceivably form part of the secondary structure
=all 
TYPE
 the manner in which RMSD alignment is performed
=DRMSD 
LESS_THAN
calculate the number of a residue segments that are within a certain target distance of this secondary structure type
={RATIONAL R_0=0.08 NN=8 MM=12} 
LABEL
a label for the action so that its output can be referenced in the input to other actions
=helixThe SECONDARY_STRUCTURE_RMSD action with label helix calculates the following quantities:
 Quantity   
 Type   
 Description  
helix
vector
the value calculated by this action

#CV2 sum parallel and anti-parallel beta-content
PARABETARMSD
Probe the parallel beta sheet content of your protein structure. More details
 
RESIDUES
this command is used to specify the set of residues that could conceivably form part of the secondary structure
=all 
TYPE
 the manner in which RMSD alignment is performed
=DRMSD 
LESS_THAN
calculate the number of a residue segments that are within a certain target distance of this secondary structure type
={RATIONAL R_0=0.08 NN=8 MM=12} 
LABEL
a label for the action so that its output can be referenced in the input to other actions
=parThe LOWEST action with label par calculates the following quantities:
 Quantity   
 Type   
 Description  
par
vector
the smallest element in the input vector
ANTIBETARMSD
Probe the antiparallel beta sheet content of your protein structure. More details
 
RESIDUES
this command is used to specify the set of residues that could conceivably form part of the secondary structure
=all 
TYPE
 the manner in which RMSD alignment is performed
=DRMSD 
LESS_THAN
calculate the number of a residue segments that are within a certain target distance of this secondary structure type
={RATIONAL R_0=0.08 NN=8 MM=12} 
LABEL
a label for the action so that its output can be referenced in the input to other actions
=antiThe SECONDARY_STRUCTURE_RMSD action with label anti calculates the following quantities:
 Quantity   
 Type   
 Description  
anti
vector
the value calculated by this action
COMBINE
Calculate a polynomial combination of a set of other variables. More details
 
ARG
the input to this function
=par.lessthan,anti.lessthan 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO 
LABEL
a label for the action so that its output can be referenced in the input to other actions
=betaThe COMBINE action with label beta calculates the following quantities:
 Quantity   
 Type   
 Description  
beta
scalar
a linear compbination

#CV3 radius of gyration
caThe GROUP action with label ca calculates the following quantities:
 Quantity   
 Type   
 Description  
ca
atoms
indices of atoms specified in GROUP: 
GROUP
Define a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details
 
ATOMS
the numerical indexes for the set of atoms in the group
=5,17,27,42,62,86,103,115,126,133,154,169,185,202,219,236,258,277,293,313,333,343,358,370,386,393,404,418,440,447,457,476,495,502,521,538,554,561,568,584,600,619
rgyrThe GYRATION action with label rgyr calculates the following quantities:
 Quantity   
 Type   
 Description  
rgyr
scalar
the radius of gyration: 
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
=ca 
NOPBC
 ignore the periodic boundary conditions when calculating distances

#CV4 contacts between hydrophobic residues calculated as the number of Cbeta carbon couples closer than 0.6 nm 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=19,44,171,260,279,295,315,335,372,449,459,478,504,523,540,570,586,602,621 
R_0
The r_0 parameter of the switching function
=0.6 
NOPBC
 ignore the periodic boundary conditions when calculating distances
 
NLIST
 Use a neighbor list to speed up the calculation
 
NL_CUTOFF
The cutoff for the neighbor list
=1.0 
NL_STRIDE
The frequency with which we are updating the atoms in the neighbor list
=20 
LABEL
a label for the action so that its output can be referenced in the input to other actions
=hydroThe COORDINATION action with label hydro calculates the following quantities:
 Quantity   
 Type   
 Description  
hydro
scalar
the value of the coordination

#CV5 the number of salt-bridges calculated as the number of couples of heavy atoms from the charged group closer than 0.6 nm 
#GROUP A is all the heavy atoms from RCOO- group of aspartic acids and glutamic acids 
#GROUP B is all the heavy atoms from RHN3+ from lysines or (RNHC(NH2)2+) of arginines
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=10,11,12,35,36,37,108,109,110,162,163,164,351,352,353,363,364,365 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=75,76,77,78,79,80,81,250,251,252,253,432,433,434,435 
R_0
The r_0 parameter of the switching function
=0.6 
NOPBC
 ignore the periodic boundary conditions when calculating distances
 
NLIST
 Use a neighbor list to speed up the calculation
 
NL_CUTOFF
The cutoff for the neighbor list
=1.0 
NL_STRIDE
The frequency with which we are updating the atoms in the neighbor list
=20 
LABEL
a label for the action so that its output can be referenced in the input to other actions
=saltThe COORDINATION action with label salt calculates the following quantities:
 Quantity   
 Type   
 Description  
salt
scalar
the value of the coordination

#CV6 correlation between consecutive psi torsion angles.
DIHCOR
Measures the degree of similarity between dihedral angles. More details
 ...
ATOMS1
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-1
the four atoms that are required to calculate the psi dihedral for residue 1. Click here for more information. 
,
@psi-2
the four atoms that are required to calculate the psi dihedral for residue 2. Click here for more information. 
ATOMS2
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-2
the four atoms that are required to calculate the psi dihedral for residue 2. Click here for more information. 
,
@psi-3
the four atoms that are required to calculate the psi dihedral for residue 3. Click here for more information. 
ATOMS3
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-3
the four atoms that are required to calculate the psi dihedral for residue 3. Click here for more information. 
,
@psi-4
the four atoms that are required to calculate the psi dihedral for residue 4. Click here for more information. 
ATOMS4
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-4
the four atoms that are required to calculate the psi dihedral for residue 4. Click here for more information. 
,
@psi-5
the four atoms that are required to calculate the psi dihedral for residue 5. Click here for more information. 
ATOMS5
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-5
the four atoms that are required to calculate the psi dihedral for residue 5. Click here for more information. 
,
@psi-6
the four atoms that are required to calculate the psi dihedral for residue 6. Click here for more information. 
ATOMS6
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-6
the four atoms that are required to calculate the psi dihedral for residue 6. Click here for more information. 
,
@psi-7
the four atoms that are required to calculate the psi dihedral for residue 7. Click here for more information. 
ATOMS7
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-7
the four atoms that are required to calculate the psi dihedral for residue 7. Click here for more information. 
,
@psi-8
the four atoms that are required to calculate the psi dihedral for residue 8. Click here for more information. 
ATOMS8
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-8
the four atoms that are required to calculate the psi dihedral for residue 8. Click here for more information. 
,
@psi-9
the four atoms that are required to calculate the psi dihedral for residue 9. Click here for more information. 
ATOMS9
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-9
the four atoms that are required to calculate the psi dihedral for residue 9. Click here for more information. 
,
@psi-10
the four atoms that are required to calculate the psi dihedral for residue 10. Click here for more information. 
ATOMS10
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-10
the four atoms that are required to calculate the psi dihedral for residue 10. Click here for more information. 
,
@psi-11
the four atoms that are required to calculate the psi dihedral for residue 11. Click here for more information. 
ATOMS11
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-11
the four atoms that are required to calculate the psi dihedral for residue 11. Click here for more information. 
,
@psi-12
the four atoms that are required to calculate the psi dihedral for residue 12. Click here for more information. 
ATOMS12
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-12
the four atoms that are required to calculate the psi dihedral for residue 12. Click here for more information. 
,
@psi-13
the four atoms that are required to calculate the psi dihedral for residue 13. Click here for more information. 
ATOMS13
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-13
the four atoms that are required to calculate the psi dihedral for residue 13. Click here for more information. 
,
@psi-14
the four atoms that are required to calculate the psi dihedral for residue 14. Click here for more information. 
ATOMS14
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-14
the four atoms that are required to calculate the psi dihedral for residue 14. Click here for more information. 
,
@psi-15
the four atoms that are required to calculate the psi dihedral for residue 15. Click here for more information. 
ATOMS15
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-15
the four atoms that are required to calculate the psi dihedral for residue 15. Click here for more information. 
,
@psi-16
the four atoms that are required to calculate the psi dihedral for residue 16. Click here for more information. 
ATOMS16
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-16
the four atoms that are required to calculate the psi dihedral for residue 16. Click here for more information. 
,
@psi-17
the four atoms that are required to calculate the psi dihedral for residue 17. Click here for more information. 
ATOMS17
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-17
the four atoms that are required to calculate the psi dihedral for residue 17. Click here for more information. 
,
@psi-18
the four atoms that are required to calculate the psi dihedral for residue 18. Click here for more information. 
ATOMS18
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-18
the four atoms that are required to calculate the psi dihedral for residue 18. Click here for more information. 
,
@psi-19
the four atoms that are required to calculate the psi dihedral for residue 19. Click here for more information. 
ATOMS19
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-19
the four atoms that are required to calculate the psi dihedral for residue 19. Click here for more information. 
,
@psi-20
the four atoms that are required to calculate the psi dihedral for residue 20. Click here for more information. 
ATOMS20
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-20
the four atoms that are required to calculate the psi dihedral for residue 20. Click here for more information. 
,
@psi-21
the four atoms that are required to calculate the psi dihedral for residue 21. Click here for more information. 
ATOMS21
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-21
the four atoms that are required to calculate the psi dihedral for residue 21. Click here for more information. 
,
@psi-22
the four atoms that are required to calculate the psi dihedral for residue 22. Click here for more information. 
ATOMS22
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-22
the four atoms that are required to calculate the psi dihedral for residue 22. Click here for more information. 
,
@psi-23
the four atoms that are required to calculate the psi dihedral for residue 23. Click here for more information. 
ATOMS23
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-23
the four atoms that are required to calculate the psi dihedral for residue 23. Click here for more information. 
,
@psi-24
the four atoms that are required to calculate the psi dihedral for residue 24. Click here for more information. 
ATOMS24
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-24
the four atoms that are required to calculate the psi dihedral for residue 24. Click here for more information. 
,
@psi-25
the four atoms that are required to calculate the psi dihedral for residue 25. Click here for more information. 
ATOMS25
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-25
the four atoms that are required to calculate the psi dihedral for residue 25. Click here for more information. 
,
@psi-26
the four atoms that are required to calculate the psi dihedral for residue 26. Click here for more information. 
ATOMS26
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-26
the four atoms that are required to calculate the psi dihedral for residue 26. Click here for more information. 
,
@psi-27
the four atoms that are required to calculate the psi dihedral for residue 27. Click here for more information. 
ATOMS27
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-27
the four atoms that are required to calculate the psi dihedral for residue 27. Click here for more information. 
,
@psi-28
the four atoms that are required to calculate the psi dihedral for residue 28. Click here for more information. 
ATOMS28
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-28
the four atoms that are required to calculate the psi dihedral for residue 28. Click here for more information. 
,
@psi-29
the four atoms that are required to calculate the psi dihedral for residue 29. Click here for more information. 
ATOMS29
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-29
the four atoms that are required to calculate the psi dihedral for residue 29. Click here for more information. 
,
@psi-30
the four atoms that are required to calculate the psi dihedral for residue 30. Click here for more information. 
ATOMS30
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-30
the four atoms that are required to calculate the psi dihedral for residue 30. Click here for more information. 
,
@psi-31
the four atoms that are required to calculate the psi dihedral for residue 31. Click here for more information. 
ATOMS31
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-31
the four atoms that are required to calculate the psi dihedral for residue 31. Click here for more information. 
,
@psi-32
the four atoms that are required to calculate the psi dihedral for residue 32. Click here for more information. 
ATOMS32
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-32
the four atoms that are required to calculate the psi dihedral for residue 32. Click here for more information. 
,
@psi-33
the four atoms that are required to calculate the psi dihedral for residue 33. Click here for more information. 
ATOMS33
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-33
the four atoms that are required to calculate the psi dihedral for residue 33. Click here for more information. 
,
@psi-34
the four atoms that are required to calculate the psi dihedral for residue 34. Click here for more information. 
ATOMS34
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-34
the four atoms that are required to calculate the psi dihedral for residue 34. Click here for more information. 
,
@psi-35
the four atoms that are required to calculate the psi dihedral for residue 35. Click here for more information. 
ATOMS35
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-35
the four atoms that are required to calculate the psi dihedral for residue 35. Click here for more information. 
,
@psi-36
the four atoms that are required to calculate the psi dihedral for residue 36. Click here for more information. 
ATOMS36
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-36
the four atoms that are required to calculate the psi dihedral for residue 36. Click here for more information. 
,
@psi-37
the four atoms that are required to calculate the psi dihedral for residue 37. Click here for more information. 
ATOMS37
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-37
the four atoms that are required to calculate the psi dihedral for residue 37. Click here for more information. 
,
@psi-38
the four atoms that are required to calculate the psi dihedral for residue 38. Click here for more information. 
ATOMS38
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-38
the four atoms that are required to calculate the psi dihedral for residue 38. Click here for more information. 
,
@psi-39
the four atoms that are required to calculate the psi dihedral for residue 39. Click here for more information. 
ATOMS39
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-39
the four atoms that are required to calculate the psi dihedral for residue 39. Click here for more information. 
,
@psi-40
the four atoms that are required to calculate the psi dihedral for residue 40. Click here for more information. 
ATOMS40
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-40
the four atoms that are required to calculate the psi dihedral for residue 40. Click here for more information. 
,
@psi-41
the four atoms that are required to calculate the psi dihedral for residue 41. Click here for more information. 
LABEL
a label for the action so that its output can be referenced in the input to other actions
=dihcorThe SUM action with label dihcor calculates the following quantities:
 Quantity   
 Type   
 Description  
dihcor
scalar
the sum of all the elements in the input vector
NOPBC
 ignore the periodic boundary conditions when calculating distances
... DIHCOR

# --- End of included input --- 
# Chemical shifts at 278 K
csThe CS2BACKBONE action with label cs calculates the following quantities:
 Quantity   
 Type   
 Description  
cs.ca-0-2
scalar
the calculated Ca carbon chemical shifts  This is the 0-2th of these quantities
cs.ca-0-3
scalar
the calculated Ca carbon chemical shifts  This is the 0-3th of these quantities
cs.ca-0-4
scalar
the calculated Ca carbon chemical shifts  This is the 0-4th of these quantities
cs.ca-0-5
scalar
the calculated Ca carbon chemical shifts  This is the 0-5th of these quantities
cs.ca-0-7
scalar
the calculated Ca carbon chemical shifts  This is the 0-7th of these quantities
cs.ca-0-8
scalar
the calculated Ca carbon chemical shifts  This is the 0-8th of these quantities
cs.ca-0-9
scalar
the calculated Ca carbon chemical shifts  This is the 0-9th of these quantities
cs.ca-0-10
scalar
the calculated Ca carbon chemical shifts  This is the 0-10th of these quantities
cs.ca-0-11
scalar
the calculated Ca carbon chemical shifts  This is the 0-11th of these quantities
cs.ca-0-12
scalar
the calculated Ca carbon chemical shifts  This is the 0-12th of these quantities
cs.ca-0-15
scalar
the calculated Ca carbon chemical shifts  This is the 0-15th of these quantities
cs.ca-0-16
scalar
the calculated Ca carbon chemical shifts  This is the 0-16th of these quantities
cs.ca-0-17
scalar
the calculated Ca carbon chemical shifts  This is the 0-17th of these quantities
cs.ca-0-18
scalar
the calculated Ca carbon chemical shifts  This is the 0-18th of these quantities
cs.ca-0-19
scalar
the calculated Ca carbon chemical shifts  This is the 0-19th of these quantities
cs.ca-0-20
scalar
the calculated Ca carbon chemical shifts  This is the 0-20th of these quantities
cs.ca-0-21
scalar
the calculated Ca carbon chemical shifts  This is the 0-21th of these quantities
cs.ca-0-22
scalar
the calculated Ca carbon chemical shifts  This is the 0-22th of these quantities
cs.ca-0-23
scalar
the calculated Ca carbon chemical shifts  This is the 0-23th of these quantities
cs.ca-0-24
scalar
the calculated Ca carbon chemical shifts  This is the 0-24th of these quantities
cs.ca-0-25
scalar
the calculated Ca carbon chemical shifts  This is the 0-25th of these quantities
cs.ca-0-26
scalar
the calculated Ca carbon chemical shifts  This is the 0-26th of these quantities
cs.ca-0-27
scalar
the calculated Ca carbon chemical shifts  This is the 0-27th of these quantities
cs.ca-0-28
scalar
the calculated Ca carbon chemical shifts  This is the 0-28th of these quantities
cs.ca-0-29
scalar
the calculated Ca carbon chemical shifts  This is the 0-29th of these quantities
cs.ca-0-30
scalar
the calculated Ca carbon chemical shifts  This is the 0-30th of these quantities
cs.ca-0-31
scalar
the calculated Ca carbon chemical shifts  This is the 0-31th of these quantities
cs.ca-0-32
scalar
the calculated Ca carbon chemical shifts  This is the 0-32th of these quantities
cs.ca-0-33
scalar
the calculated Ca carbon chemical shifts  This is the 0-33th of these quantities
cs.ca-0-34
scalar
the calculated Ca carbon chemical shifts  This is the 0-34th of these quantities
cs.ca-0-35
scalar
the calculated Ca carbon chemical shifts  This is the 0-35th of these quantities
cs.ca-0-36
scalar
the calculated Ca carbon chemical shifts  This is the 0-36th of these quantities
cs.ca-0-37
scalar
the calculated Ca carbon chemical shifts  This is the 0-37th of these quantities
cs.ca-0-38
scalar
the calculated Ca carbon chemical shifts  This is the 0-38th of these quantities
cs.ca-0-39
scalar
the calculated Ca carbon chemical shifts  This is the 0-39th of these quantities
cs.ca-0-40
scalar
the calculated Ca carbon chemical shifts  This is the 0-40th of these quantities
cs.ca-0-41
scalar
the calculated Ca carbon chemical shifts  This is the 0-41th of these quantities
cs.cb-0-2
scalar
the calculated Cb carbon chemical shifts  This is the 0-2th of these quantities
cs.cb-0-3
scalar
the calculated Cb carbon chemical shifts  This is the 0-3th of these quantities
cs.cb-0-4
scalar
the calculated Cb carbon chemical shifts  This is the 0-4th of these quantities
cs.cb-0-5
scalar
the calculated Cb carbon chemical shifts  This is the 0-5th of these quantities
cs.cb-0-7
scalar
the calculated Cb carbon chemical shifts  This is the 0-7th of these quantities
cs.cb-0-8
scalar
the calculated Cb carbon chemical shifts  This is the 0-8th of these quantities
cs.cb-0-10
scalar
the calculated Cb carbon chemical shifts  This is the 0-10th of these quantities
cs.cb-0-11
scalar
the calculated Cb carbon chemical shifts  This is the 0-11th of these quantities
cs.cb-0-12
scalar
the calculated Cb carbon chemical shifts  This is the 0-12th of these quantities
cs.cb-0-16
scalar
the calculated Cb carbon chemical shifts  This is the 0-16th of these quantities
cs.cb-0-17
scalar
the calculated Cb carbon chemical shifts  This is the 0-17th of these quantities
cs.cb-0-18
scalar
the calculated Cb carbon chemical shifts  This is the 0-18th of these quantities
cs.cb-0-19
scalar
the calculated Cb carbon chemical shifts  This is the 0-19th of these quantities
cs.cb-0-20
scalar
the calculated Cb carbon chemical shifts  This is the 0-20th of these quantities
cs.cb-0-21
scalar
the calculated Cb carbon chemical shifts  This is the 0-21th of these quantities
cs.cb-0-22
scalar
the calculated Cb carbon chemical shifts  This is the 0-22th of these quantities
cs.cb-0-23
scalar
the calculated Cb carbon chemical shifts  This is the 0-23th of these quantities
cs.cb-0-24
scalar
the calculated Cb carbon chemical shifts  This is the 0-24th of these quantities
cs.cb-0-26
scalar
the calculated Cb carbon chemical shifts  This is the 0-26th of these quantities
cs.cb-0-27
scalar
the calculated Cb carbon chemical shifts  This is the 0-27th of these quantities
cs.cb-0-28
scalar
the calculated Cb carbon chemical shifts  This is the 0-28th of these quantities
cs.cb-0-30
scalar
the calculated Cb carbon chemical shifts  This is the 0-30th of these quantities
cs.cb-0-34
scalar
the calculated Cb carbon chemical shifts  This is the 0-34th of these quantities
cs.cb-0-35
scalar
the calculated Cb carbon chemical shifts  This is the 0-35th of these quantities
cs.cb-0-36
scalar
the calculated Cb carbon chemical shifts  This is the 0-36th of these quantities
cs.cb-0-39
scalar
the calculated Cb carbon chemical shifts  This is the 0-39th of these quantities
cs.cb-0-40
scalar
the calculated Cb carbon chemical shifts  This is the 0-40th of these quantities
cs.co-0-2
scalar
the calculated C' carbon chemical shifts  This is the 0-2th of these quantities
cs.co-0-3
scalar
the calculated C' carbon chemical shifts  This is the 0-3th of these quantities
cs.co-0-4
scalar
the calculated C' carbon chemical shifts  This is the 0-4th of these quantities
cs.co-0-5
scalar
the calculated C' carbon chemical shifts  This is the 0-5th of these quantities
cs.co-0-7
scalar
the calculated C' carbon chemical shifts  This is the 0-7th of these quantities
cs.co-0-8
scalar
the calculated C' carbon chemical shifts  This is the 0-8th of these quantities
cs.co-0-9
scalar
the calculated C' carbon chemical shifts  This is the 0-9th of these quantities
cs.co-0-10
scalar
the calculated C' carbon chemical shifts  This is the 0-10th of these quantities
cs.co-0-11
scalar
the calculated C' carbon chemical shifts  This is the 0-11th of these quantities
cs.co-0-12
scalar
the calculated C' carbon chemical shifts  This is the 0-12th of these quantities
cs.co-0-15
scalar
the calculated C' carbon chemical shifts  This is the 0-15th of these quantities
cs.co-0-16
scalar
the calculated C' carbon chemical shifts  This is the 0-16th of these quantities
cs.co-0-17
scalar
the calculated C' carbon chemical shifts  This is the 0-17th of these quantities
cs.co-0-18
scalar
the calculated C' carbon chemical shifts  This is the 0-18th of these quantities
cs.co-0-19
scalar
the calculated C' carbon chemical shifts  This is the 0-19th of these quantities
cs.co-0-20
scalar
the calculated C' carbon chemical shifts  This is the 0-20th of these quantities
cs.co-0-21
scalar
the calculated C' carbon chemical shifts  This is the 0-21th of these quantities
cs.co-0-22
scalar
the calculated C' carbon chemical shifts  This is the 0-22th of these quantities
cs.co-0-23
scalar
the calculated C' carbon chemical shifts  This is the 0-23th of these quantities
cs.co-0-24
scalar
the calculated C' carbon chemical shifts  This is the 0-24th of these quantities
cs.co-0-25
scalar
the calculated C' carbon chemical shifts  This is the 0-25th of these quantities
cs.co-0-26
scalar
the calculated C' carbon chemical shifts  This is the 0-26th of these quantities
cs.co-0-27
scalar
the calculated C' carbon chemical shifts  This is the 0-27th of these quantities
cs.co-0-28
scalar
the calculated C' carbon chemical shifts  This is the 0-28th of these quantities
cs.co-0-29
scalar
the calculated C' carbon chemical shifts  This is the 0-29th of these quantities
cs.co-0-30
scalar
the calculated C' carbon chemical shifts  This is the 0-30th of these quantities
cs.co-0-31
scalar
the calculated C' carbon chemical shifts  This is the 0-31th of these quantities
cs.co-0-32
scalar
the calculated C' carbon chemical shifts  This is the 0-32th of these quantities
cs.co-0-33
scalar
the calculated C' carbon chemical shifts  This is the 0-33th of these quantities
cs.co-0-34
scalar
the calculated C' carbon chemical shifts  This is the 0-34th of these quantities
cs.co-0-35
scalar
the calculated C' carbon chemical shifts  This is the 0-35th of these quantities
cs.co-0-36
scalar
the calculated C' carbon chemical shifts  This is the 0-36th of these quantities
cs.co-0-37
scalar
the calculated C' carbon chemical shifts  This is the 0-37th of these quantities
cs.co-0-38
scalar
the calculated C' carbon chemical shifts  This is the 0-38th of these quantities
cs.co-0-39
scalar
the calculated C' carbon chemical shifts  This is the 0-39th of these quantities
cs.co-0-40
scalar
the calculated C' carbon chemical shifts  This is the 0-40th of these quantities
cs.co-0-41
scalar
the calculated C' carbon chemical shifts  This is the 0-41th of these quantities
cs.ha-0-2
scalar
the calculated Ha hydrogen chemical shifts  This is the 0-2th of these quantities
cs.ha-0-3
scalar
the calculated Ha hydrogen chemical shifts  This is the 0-3th of these quantities
cs.ha-0-4
scalar
the calculated Ha hydrogen chemical shifts  This is the 0-4th of these quantities
cs.ha-0-5
scalar
the calculated Ha hydrogen chemical shifts  This is the 0-5th of these quantities
cs.ha-0-7
scalar
the calculated Ha hydrogen chemical shifts  This is the 0-7th of these quantities
cs.ha-0-8
scalar
the calculated Ha hydrogen chemical shifts  This is the 0-8th of these quantities
cs.ha-0-10
scalar
the calculated Ha hydrogen chemical shifts  This is the 0-10th of these quantities
cs.ha-0-11
scalar
the calculated Ha hydrogen chemical shifts  This is the 0-11th of these quantities
cs.ha-0-12
scalar
the calculated Ha hydrogen chemical shifts  This is the 0-12th of these quantities
cs.ha-0-15
scalar
the calculated Ha hydrogen chemical shifts  This is the 0-15th of these quantities
cs.ha-0-16
scalar
the calculated Ha hydrogen chemical shifts  This is the 0-16th of these quantities
cs.ha-0-17
scalar
the calculated Ha hydrogen chemical shifts  This is the 0-17th of these quantities
cs.ha-0-18
scalar
the calculated Ha hydrogen chemical shifts  This is the 0-18th of these quantities
cs.ha-0-19
scalar
the calculated Ha hydrogen chemical shifts  This is the 0-19th of these quantities
cs.ha-0-20
scalar
the calculated Ha hydrogen chemical shifts  This is the 0-20th of these quantities
cs.ha-0-21
scalar
the calculated Ha hydrogen chemical shifts  This is the 0-21th of these quantities
cs.ha-0-22
scalar
the calculated Ha hydrogen chemical shifts  This is the 0-22th of these quantities
cs.ha-0-23
scalar
the calculated Ha hydrogen chemical shifts  This is the 0-23th of these quantities
cs.ha-0-24
scalar
the calculated Ha hydrogen chemical shifts  This is the 0-24th of these quantities
cs.ha-0-26
scalar
the calculated Ha hydrogen chemical shifts  This is the 0-26th of these quantities
cs.ha-0-27
scalar
the calculated Ha hydrogen chemical shifts  This is the 0-27th of these quantities
cs.ha-0-28
scalar
the calculated Ha hydrogen chemical shifts  This is the 0-28th of these quantities
cs.ha-0-30
scalar
the calculated Ha hydrogen chemical shifts  This is the 0-30th of these quantities
cs.ha-0-31
scalar
the calculated Ha hydrogen chemical shifts  This is the 0-31th of these quantities
cs.ha-0-32
scalar
the calculated Ha hydrogen chemical shifts  This is the 0-32th of these quantities
cs.ha-0-34
scalar
the calculated Ha hydrogen chemical shifts  This is the 0-34th of these quantities
cs.ha-0-35
scalar
the calculated Ha hydrogen chemical shifts  This is the 0-35th of these quantities
cs.ha-0-36
scalar
the calculated Ha hydrogen chemical shifts  This is the 0-36th of these quantities
cs.ha-0-39
scalar
the calculated Ha hydrogen chemical shifts  This is the 0-39th of these quantities
cs.ha-0-40
scalar
the calculated Ha hydrogen chemical shifts  This is the 0-40th of these quantities
cs.ha-0-41
scalar
the calculated Ha hydrogen chemical shifts  This is the 0-41th of these quantities
cs.hn-0-2
scalar
the calculated H hydrogen chemical shifts  This is the 0-2th of these quantities
cs.hn-0-3
scalar
the calculated H hydrogen chemical shifts  This is the 0-3th of these quantities
cs.hn-0-4
scalar
the calculated H hydrogen chemical shifts  This is the 0-4th of these quantities
cs.hn-0-5
scalar
the calculated H hydrogen chemical shifts  This is the 0-5th of these quantities
cs.hn-0-7
scalar
the calculated H hydrogen chemical shifts  This is the 0-7th of these quantities
cs.hn-0-8
scalar
the calculated H hydrogen chemical shifts  This is the 0-8th of these quantities
cs.hn-0-9
scalar
the calculated H hydrogen chemical shifts  This is the 0-9th of these quantities
cs.hn-0-10
scalar
the calculated H hydrogen chemical shifts  This is the 0-10th of these quantities
cs.hn-0-11
scalar
the calculated H hydrogen chemical shifts  This is the 0-11th of these quantities
cs.hn-0-12
scalar
the calculated H hydrogen chemical shifts  This is the 0-12th of these quantities
cs.hn-0-15
scalar
the calculated H hydrogen chemical shifts  This is the 0-15th of these quantities
cs.hn-0-16
scalar
the calculated H hydrogen chemical shifts  This is the 0-16th of these quantities
cs.hn-0-17
scalar
the calculated H hydrogen chemical shifts  This is the 0-17th of these quantities
cs.hn-0-18
scalar
the calculated H hydrogen chemical shifts  This is the 0-18th of these quantities
cs.hn-0-19
scalar
the calculated H hydrogen chemical shifts  This is the 0-19th of these quantities
cs.hn-0-20
scalar
the calculated H hydrogen chemical shifts  This is the 0-20th of these quantities
cs.hn-0-21
scalar
the calculated H hydrogen chemical shifts  This is the 0-21th of these quantities
cs.hn-0-22
scalar
the calculated H hydrogen chemical shifts  This is the 0-22th of these quantities
cs.hn-0-23
scalar
the calculated H hydrogen chemical shifts  This is the 0-23th of these quantities
cs.hn-0-24
scalar
the calculated H hydrogen chemical shifts  This is the 0-24th of these quantities
cs.hn-0-25
scalar
the calculated H hydrogen chemical shifts  This is the 0-25th of these quantities
cs.hn-0-26
scalar
the calculated H hydrogen chemical shifts  This is the 0-26th of these quantities
cs.hn-0-27
scalar
the calculated H hydrogen chemical shifts  This is the 0-27th of these quantities
cs.hn-0-28
scalar
the calculated H hydrogen chemical shifts  This is the 0-28th of these quantities
cs.hn-0-29
scalar
the calculated H hydrogen chemical shifts  This is the 0-29th of these quantities
cs.hn-0-30
scalar
the calculated H hydrogen chemical shifts  This is the 0-30th of these quantities
cs.hn-0-31
scalar
the calculated H hydrogen chemical shifts  This is the 0-31th of these quantities
cs.hn-0-32
scalar
the calculated H hydrogen chemical shifts  This is the 0-32th of these quantities
cs.hn-0-33
scalar
the calculated H hydrogen chemical shifts  This is the 0-33th of these quantities
cs.hn-0-34
scalar
the calculated H hydrogen chemical shifts  This is the 0-34th of these quantities
cs.hn-0-35
scalar
the calculated H hydrogen chemical shifts  This is the 0-35th of these quantities
cs.hn-0-36
scalar
the calculated H hydrogen chemical shifts  This is the 0-36th of these quantities
cs.hn-0-37
scalar
the calculated H hydrogen chemical shifts  This is the 0-37th of these quantities
cs.hn-0-38
scalar
the calculated H hydrogen chemical shifts  This is the 0-38th of these quantities
cs.hn-0-39
scalar
the calculated H hydrogen chemical shifts  This is the 0-39th of these quantities
cs.hn-0-40
scalar
the calculated H hydrogen chemical shifts  This is the 0-40th of these quantities
cs.hn-0-41
scalar
the calculated H hydrogen chemical shifts  This is the 0-41th of these quantities
cs.nh-0-2
scalar
the calculated N nitrogen chemical shifts  This is the 0-2th of these quantities
cs.nh-0-3
scalar
the calculated N nitrogen chemical shifts  This is the 0-3th of these quantities
cs.nh-0-4
scalar
the calculated N nitrogen chemical shifts  This is the 0-4th of these quantities
cs.nh-0-5
scalar
the calculated N nitrogen chemical shifts  This is the 0-5th of these quantities
cs.nh-0-7
scalar
the calculated N nitrogen chemical shifts  This is the 0-7th of these quantities
cs.nh-0-8
scalar
the calculated N nitrogen chemical shifts  This is the 0-8th of these quantities
cs.nh-0-9
scalar
the calculated N nitrogen chemical shifts  This is the 0-9th of these quantities
cs.nh-0-10
scalar
the calculated N nitrogen chemical shifts  This is the 0-10th of these quantities
cs.nh-0-11
scalar
the calculated N nitrogen chemical shifts  This is the 0-11th of these quantities
cs.nh-0-12
scalar
the calculated N nitrogen chemical shifts  This is the 0-12th of these quantities
cs.nh-0-15
scalar
the calculated N nitrogen chemical shifts  This is the 0-15th of these quantities
cs.nh-0-16
scalar
the calculated N nitrogen chemical shifts  This is the 0-16th of these quantities
cs.nh-0-17
scalar
the calculated N nitrogen chemical shifts  This is the 0-17th of these quantities
cs.nh-0-18
scalar
the calculated N nitrogen chemical shifts  This is the 0-18th of these quantities
cs.nh-0-19
scalar
the calculated N nitrogen chemical shifts  This is the 0-19th of these quantities
cs.nh-0-20
scalar
the calculated N nitrogen chemical shifts  This is the 0-20th of these quantities
cs.nh-0-21
scalar
the calculated N nitrogen chemical shifts  This is the 0-21th of these quantities
cs.nh-0-22
scalar
the calculated N nitrogen chemical shifts  This is the 0-22th of these quantities
cs.nh-0-23
scalar
the calculated N nitrogen chemical shifts  This is the 0-23th of these quantities
cs.nh-0-24
scalar
the calculated N nitrogen chemical shifts  This is the 0-24th of these quantities
cs.nh-0-25
scalar
the calculated N nitrogen chemical shifts  This is the 0-25th of these quantities
cs.nh-0-26
scalar
the calculated N nitrogen chemical shifts  This is the 0-26th of these quantities
cs.nh-0-27
scalar
the calculated N nitrogen chemical shifts  This is the 0-27th of these quantities
cs.nh-0-28
scalar
the calculated N nitrogen chemical shifts  This is the 0-28th of these quantities
cs.nh-0-29
scalar
the calculated N nitrogen chemical shifts  This is the 0-29th of these quantities
cs.nh-0-30
scalar
the calculated N nitrogen chemical shifts  This is the 0-30th of these quantities
cs.nh-0-31
scalar
the calculated N nitrogen chemical shifts  This is the 0-31th of these quantities
cs.nh-0-32
scalar
the calculated N nitrogen chemical shifts  This is the 0-32th of these quantities
cs.nh-0-33
scalar
the calculated N nitrogen chemical shifts  This is the 0-33th of these quantities
cs.nh-0-34
scalar
the calculated N nitrogen chemical shifts  This is the 0-34th of these quantities
cs.nh-0-35
scalar
the calculated N nitrogen chemical shifts  This is the 0-35th of these quantities
cs.nh-0-36
scalar
the calculated N nitrogen chemical shifts  This is the 0-36th of these quantities
cs.nh-0-37
scalar
the calculated N nitrogen chemical shifts  This is the 0-37th of these quantities
cs.nh-0-38
scalar
the calculated N nitrogen chemical shifts  This is the 0-38th of these quantities
cs.nh-0-39
scalar
the calculated N nitrogen chemical shifts  This is the 0-39th of these quantities
cs.nh-0-40
scalar
the calculated N nitrogen chemical shifts  This is the 0-40th of these quantities
cs.nh-0-41
scalar
the calculated N nitrogen chemical shifts  This is the 0-41th of these quantities
cs.expca-0-2
scalar
the experimental Ca carbon chemical shifts  This is the 0-2th of these quantities
cs.expca-0-3
scalar
the experimental Ca carbon chemical shifts  This is the 0-3th of these quantities
cs.expca-0-4
scalar
the experimental Ca carbon chemical shifts  This is the 0-4th of these quantities
cs.expca-0-5
scalar
the experimental Ca carbon chemical shifts  This is the 0-5th of these quantities
cs.expca-0-7
scalar
the experimental Ca carbon chemical shifts  This is the 0-7th of these quantities
cs.expca-0-8
scalar
the experimental Ca carbon chemical shifts  This is the 0-8th of these quantities
cs.expca-0-9
scalar
the experimental Ca carbon chemical shifts  This is the 0-9th of these quantities
cs.expca-0-10
scalar
the experimental Ca carbon chemical shifts  This is the 0-10th of these quantities
cs.expca-0-11
scalar
the experimental Ca carbon chemical shifts  This is the 0-11th of these quantities
cs.expca-0-12
scalar
the experimental Ca carbon chemical shifts  This is the 0-12th of these quantities
cs.expca-0-15
scalar
the experimental Ca carbon chemical shifts  This is the 0-15th of these quantities
cs.expca-0-16
scalar
the experimental Ca carbon chemical shifts  This is the 0-16th of these quantities
cs.expca-0-17
scalar
the experimental Ca carbon chemical shifts  This is the 0-17th of these quantities
cs.expca-0-18
scalar
the experimental Ca carbon chemical shifts  This is the 0-18th of these quantities
cs.expca-0-19
scalar
the experimental Ca carbon chemical shifts  This is the 0-19th of these quantities
cs.expca-0-20
scalar
the experimental Ca carbon chemical shifts  This is the 0-20th of these quantities
cs.expca-0-21
scalar
the experimental Ca carbon chemical shifts  This is the 0-21th of these quantities
cs.expca-0-22
scalar
the experimental Ca carbon chemical shifts  This is the 0-22th of these quantities
cs.expca-0-23
scalar
the experimental Ca carbon chemical shifts  This is the 0-23th of these quantities
cs.expca-0-24
scalar
the experimental Ca carbon chemical shifts  This is the 0-24th of these quantities
cs.expca-0-25
scalar
the experimental Ca carbon chemical shifts  This is the 0-25th of these quantities
cs.expca-0-26
scalar
the experimental Ca carbon chemical shifts  This is the 0-26th of these quantities
cs.expca-0-27
scalar
the experimental Ca carbon chemical shifts  This is the 0-27th of these quantities
cs.expca-0-28
scalar
the experimental Ca carbon chemical shifts  This is the 0-28th of these quantities
cs.expca-0-29
scalar
the experimental Ca carbon chemical shifts  This is the 0-29th of these quantities
cs.expca-0-30
scalar
the experimental Ca carbon chemical shifts  This is the 0-30th of these quantities
cs.expca-0-31
scalar
the experimental Ca carbon chemical shifts  This is the 0-31th of these quantities
cs.expca-0-32
scalar
the experimental Ca carbon chemical shifts  This is the 0-32th of these quantities
cs.expca-0-33
scalar
the experimental Ca carbon chemical shifts  This is the 0-33th of these quantities
cs.expca-0-34
scalar
the experimental Ca carbon chemical shifts  This is the 0-34th of these quantities
cs.expca-0-35
scalar
the experimental Ca carbon chemical shifts  This is the 0-35th of these quantities
cs.expca-0-36
scalar
the experimental Ca carbon chemical shifts  This is the 0-36th of these quantities
cs.expca-0-37
scalar
the experimental Ca carbon chemical shifts  This is the 0-37th of these quantities
cs.expca-0-38
scalar
the experimental Ca carbon chemical shifts  This is the 0-38th of these quantities
cs.expca-0-39
scalar
the experimental Ca carbon chemical shifts  This is the 0-39th of these quantities
cs.expca-0-40
scalar
the experimental Ca carbon chemical shifts  This is the 0-40th of these quantities
cs.expca-0-41
scalar
the experimental Ca carbon chemical shifts  This is the 0-41th of these quantities
cs.expcb-0-2
scalar
the experimental Cb carbon chemical shifts  This is the 0-2th of these quantities
cs.expcb-0-3
scalar
the experimental Cb carbon chemical shifts  This is the 0-3th of these quantities
cs.expcb-0-4
scalar
the experimental Cb carbon chemical shifts  This is the 0-4th of these quantities
cs.expcb-0-5
scalar
the experimental Cb carbon chemical shifts  This is the 0-5th of these quantities
cs.expcb-0-7
scalar
the experimental Cb carbon chemical shifts  This is the 0-7th of these quantities
cs.expcb-0-8
scalar
the experimental Cb carbon chemical shifts  This is the 0-8th of these quantities
cs.expcb-0-10
scalar
the experimental Cb carbon chemical shifts  This is the 0-10th of these quantities
cs.expcb-0-11
scalar
the experimental Cb carbon chemical shifts  This is the 0-11th of these quantities
cs.expcb-0-12
scalar
the experimental Cb carbon chemical shifts  This is the 0-12th of these quantities
cs.expcb-0-16
scalar
the experimental Cb carbon chemical shifts  This is the 0-16th of these quantities
cs.expcb-0-17
scalar
the experimental Cb carbon chemical shifts  This is the 0-17th of these quantities
cs.expcb-0-18
scalar
the experimental Cb carbon chemical shifts  This is the 0-18th of these quantities
cs.expcb-0-19
scalar
the experimental Cb carbon chemical shifts  This is the 0-19th of these quantities
cs.expcb-0-20
scalar
the experimental Cb carbon chemical shifts  This is the 0-20th of these quantities
cs.expcb-0-21
scalar
the experimental Cb carbon chemical shifts  This is the 0-21th of these quantities
cs.expcb-0-22
scalar
the experimental Cb carbon chemical shifts  This is the 0-22th of these quantities
cs.expcb-0-23
scalar
the experimental Cb carbon chemical shifts  This is the 0-23th of these quantities
cs.expcb-0-24
scalar
the experimental Cb carbon chemical shifts  This is the 0-24th of these quantities
cs.expcb-0-26
scalar
the experimental Cb carbon chemical shifts  This is the 0-26th of these quantities
cs.expcb-0-27
scalar
the experimental Cb carbon chemical shifts  This is the 0-27th of these quantities
cs.expcb-0-28
scalar
the experimental Cb carbon chemical shifts  This is the 0-28th of these quantities
cs.expcb-0-30
scalar
the experimental Cb carbon chemical shifts  This is the 0-30th of these quantities
cs.expcb-0-34
scalar
the experimental Cb carbon chemical shifts  This is the 0-34th of these quantities
cs.expcb-0-35
scalar
the experimental Cb carbon chemical shifts  This is the 0-35th of these quantities
cs.expcb-0-36
scalar
the experimental Cb carbon chemical shifts  This is the 0-36th of these quantities
cs.expcb-0-39
scalar
the experimental Cb carbon chemical shifts  This is the 0-39th of these quantities
cs.expcb-0-40
scalar
the experimental Cb carbon chemical shifts  This is the 0-40th of these quantities
cs.expco-0-2
scalar
the experimental C' carbon chemical shifts  This is the 0-2th of these quantities
cs.expco-0-3
scalar
the experimental C' carbon chemical shifts  This is the 0-3th of these quantities
cs.expco-0-4
scalar
the experimental C' carbon chemical shifts  This is the 0-4th of these quantities
cs.expco-0-5
scalar
the experimental C' carbon chemical shifts  This is the 0-5th of these quantities
cs.expco-0-7
scalar
the experimental C' carbon chemical shifts  This is the 0-7th of these quantities
cs.expco-0-8
scalar
the experimental C' carbon chemical shifts  This is the 0-8th of these quantities
cs.expco-0-9
scalar
the experimental C' carbon chemical shifts  This is the 0-9th of these quantities
cs.expco-0-10
scalar
the experimental C' carbon chemical shifts  This is the 0-10th of these quantities
cs.expco-0-11
scalar
the experimental C' carbon chemical shifts  This is the 0-11th of these quantities
cs.expco-0-12
scalar
the experimental C' carbon chemical shifts  This is the 0-12th of these quantities
cs.expco-0-15
scalar
the experimental C' carbon chemical shifts  This is the 0-15th of these quantities
cs.expco-0-16
scalar
the experimental C' carbon chemical shifts  This is the 0-16th of these quantities
cs.expco-0-17
scalar
the experimental C' carbon chemical shifts  This is the 0-17th of these quantities
cs.expco-0-18
scalar
the experimental C' carbon chemical shifts  This is the 0-18th of these quantities
cs.expco-0-19
scalar
the experimental C' carbon chemical shifts  This is the 0-19th of these quantities
cs.expco-0-20
scalar
the experimental C' carbon chemical shifts  This is the 0-20th of these quantities
cs.expco-0-21
scalar
the experimental C' carbon chemical shifts  This is the 0-21th of these quantities
cs.expco-0-22
scalar
the experimental C' carbon chemical shifts  This is the 0-22th of these quantities
cs.expco-0-23
scalar
the experimental C' carbon chemical shifts  This is the 0-23th of these quantities
cs.expco-0-24
scalar
the experimental C' carbon chemical shifts  This is the 0-24th of these quantities
cs.expco-0-25
scalar
the experimental C' carbon chemical shifts  This is the 0-25th of these quantities
cs.expco-0-26
scalar
the experimental C' carbon chemical shifts  This is the 0-26th of these quantities
cs.expco-0-27
scalar
the experimental C' carbon chemical shifts  This is the 0-27th of these quantities
cs.expco-0-28
scalar
the experimental C' carbon chemical shifts  This is the 0-28th of these quantities
cs.expco-0-29
scalar
the experimental C' carbon chemical shifts  This is the 0-29th of these quantities
cs.expco-0-30
scalar
the experimental C' carbon chemical shifts  This is the 0-30th of these quantities
cs.expco-0-31
scalar
the experimental C' carbon chemical shifts  This is the 0-31th of these quantities
cs.expco-0-32
scalar
the experimental C' carbon chemical shifts  This is the 0-32th of these quantities
cs.expco-0-33
scalar
the experimental C' carbon chemical shifts  This is the 0-33th of these quantities
cs.expco-0-34
scalar
the experimental C' carbon chemical shifts  This is the 0-34th of these quantities
cs.expco-0-35
scalar
the experimental C' carbon chemical shifts  This is the 0-35th of these quantities
cs.expco-0-36
scalar
the experimental C' carbon chemical shifts  This is the 0-36th of these quantities
cs.expco-0-37
scalar
the experimental C' carbon chemical shifts  This is the 0-37th of these quantities
cs.expco-0-38
scalar
the experimental C' carbon chemical shifts  This is the 0-38th of these quantities
cs.expco-0-39
scalar
the experimental C' carbon chemical shifts  This is the 0-39th of these quantities
cs.expco-0-40
scalar
the experimental C' carbon chemical shifts  This is the 0-40th of these quantities
cs.expco-0-41
scalar
the experimental C' carbon chemical shifts  This is the 0-41th of these quantities
cs.expha-0-2
scalar
the experimental Ha hydrogen chemical shifts  This is the 0-2th of these quantities
cs.expha-0-3
scalar
the experimental Ha hydrogen chemical shifts  This is the 0-3th of these quantities
cs.expha-0-4
scalar
the experimental Ha hydrogen chemical shifts  This is the 0-4th of these quantities
cs.expha-0-5
scalar
the experimental Ha hydrogen chemical shifts  This is the 0-5th of these quantities
cs.expha-0-7
scalar
the experimental Ha hydrogen chemical shifts  This is the 0-7th of these quantities
cs.expha-0-8
scalar
the experimental Ha hydrogen chemical shifts  This is the 0-8th of these quantities
cs.expha-0-10
scalar
the experimental Ha hydrogen chemical shifts  This is the 0-10th of these quantities
cs.expha-0-11
scalar
the experimental Ha hydrogen chemical shifts  This is the 0-11th of these quantities
cs.expha-0-12
scalar
the experimental Ha hydrogen chemical shifts  This is the 0-12th of these quantities
cs.expha-0-15
scalar
the experimental Ha hydrogen chemical shifts  This is the 0-15th of these quantities
cs.expha-0-16
scalar
the experimental Ha hydrogen chemical shifts  This is the 0-16th of these quantities
cs.expha-0-17
scalar
the experimental Ha hydrogen chemical shifts  This is the 0-17th of these quantities
cs.expha-0-18
scalar
the experimental Ha hydrogen chemical shifts  This is the 0-18th of these quantities
cs.expha-0-19
scalar
the experimental Ha hydrogen chemical shifts  This is the 0-19th of these quantities
cs.expha-0-20
scalar
the experimental Ha hydrogen chemical shifts  This is the 0-20th of these quantities
cs.expha-0-21
scalar
the experimental Ha hydrogen chemical shifts  This is the 0-21th of these quantities
cs.expha-0-22
scalar
the experimental Ha hydrogen chemical shifts  This is the 0-22th of these quantities
cs.expha-0-23
scalar
the experimental Ha hydrogen chemical shifts  This is the 0-23th of these quantities
cs.expha-0-24
scalar
the experimental Ha hydrogen chemical shifts  This is the 0-24th of these quantities
cs.expha-0-26
scalar
the experimental Ha hydrogen chemical shifts  This is the 0-26th of these quantities
cs.expha-0-27
scalar
the experimental Ha hydrogen chemical shifts  This is the 0-27th of these quantities
cs.expha-0-28
scalar
the experimental Ha hydrogen chemical shifts  This is the 0-28th of these quantities
cs.expha-0-30
scalar
the experimental Ha hydrogen chemical shifts  This is the 0-30th of these quantities
cs.expha-0-31
scalar
the experimental Ha hydrogen chemical shifts  This is the 0-31th of these quantities
cs.expha-0-32
scalar
the experimental Ha hydrogen chemical shifts  This is the 0-32th of these quantities
cs.expha-0-34
scalar
the experimental Ha hydrogen chemical shifts  This is the 0-34th of these quantities
cs.expha-0-35
scalar
the experimental Ha hydrogen chemical shifts  This is the 0-35th of these quantities
cs.expha-0-36
scalar
the experimental Ha hydrogen chemical shifts  This is the 0-36th of these quantities
cs.expha-0-39
scalar
the experimental Ha hydrogen chemical shifts  This is the 0-39th of these quantities
cs.expha-0-40
scalar
the experimental Ha hydrogen chemical shifts  This is the 0-40th of these quantities
cs.expha-0-41
scalar
the experimental Ha hydrogen chemical shifts  This is the 0-41th of these quantities
cs.exphn-0-2
scalar
the experimental H hydrogen chemical shifts  This is the 0-2th of these quantities
cs.exphn-0-3
scalar
the experimental H hydrogen chemical shifts  This is the 0-3th of these quantities
cs.exphn-0-4
scalar
the experimental H hydrogen chemical shifts  This is the 0-4th of these quantities
cs.exphn-0-5
scalar
the experimental H hydrogen chemical shifts  This is the 0-5th of these quantities
cs.exphn-0-7
scalar
the experimental H hydrogen chemical shifts  This is the 0-7th of these quantities
cs.exphn-0-8
scalar
the experimental H hydrogen chemical shifts  This is the 0-8th of these quantities
cs.exphn-0-9
scalar
the experimental H hydrogen chemical shifts  This is the 0-9th of these quantities
cs.exphn-0-10
scalar
the experimental H hydrogen chemical shifts  This is the 0-10th of these quantities
cs.exphn-0-11
scalar
the experimental H hydrogen chemical shifts  This is the 0-11th of these quantities
cs.exphn-0-12
scalar
the experimental H hydrogen chemical shifts  This is the 0-12th of these quantities
cs.exphn-0-15
scalar
the experimental H hydrogen chemical shifts  This is the 0-15th of these quantities
cs.exphn-0-16
scalar
the experimental H hydrogen chemical shifts  This is the 0-16th of these quantities
cs.exphn-0-17
scalar
the experimental H hydrogen chemical shifts  This is the 0-17th of these quantities
cs.exphn-0-18
scalar
the experimental H hydrogen chemical shifts  This is the 0-18th of these quantities
cs.exphn-0-19
scalar
the experimental H hydrogen chemical shifts  This is the 0-19th of these quantities
cs.exphn-0-20
scalar
the experimental H hydrogen chemical shifts  This is the 0-20th of these quantities
cs.exphn-0-21
scalar
the experimental H hydrogen chemical shifts  This is the 0-21th of these quantities
cs.exphn-0-22
scalar
the experimental H hydrogen chemical shifts  This is the 0-22th of these quantities
cs.exphn-0-23
scalar
the experimental H hydrogen chemical shifts  This is the 0-23th of these quantities
cs.exphn-0-24
scalar
the experimental H hydrogen chemical shifts  This is the 0-24th of these quantities
cs.exphn-0-25
scalar
the experimental H hydrogen chemical shifts  This is the 0-25th of these quantities
cs.exphn-0-26
scalar
the experimental H hydrogen chemical shifts  This is the 0-26th of these quantities
cs.exphn-0-27
scalar
the experimental H hydrogen chemical shifts  This is the 0-27th of these quantities
cs.exphn-0-28
scalar
the experimental H hydrogen chemical shifts  This is the 0-28th of these quantities
cs.exphn-0-29
scalar
the experimental H hydrogen chemical shifts  This is the 0-29th of these quantities
cs.exphn-0-30
scalar
the experimental H hydrogen chemical shifts  This is the 0-30th of these quantities
cs.exphn-0-31
scalar
the experimental H hydrogen chemical shifts  This is the 0-31th of these quantities
cs.exphn-0-32
scalar
the experimental H hydrogen chemical shifts  This is the 0-32th of these quantities
cs.exphn-0-33
scalar
the experimental H hydrogen chemical shifts  This is the 0-33th of these quantities
cs.exphn-0-34
scalar
the experimental H hydrogen chemical shifts  This is the 0-34th of these quantities
cs.exphn-0-35
scalar
the experimental H hydrogen chemical shifts  This is the 0-35th of these quantities
cs.exphn-0-36
scalar
the experimental H hydrogen chemical shifts  This is the 0-36th of these quantities
cs.exphn-0-37
scalar
the experimental H hydrogen chemical shifts  This is the 0-37th of these quantities
cs.exphn-0-38
scalar
the experimental H hydrogen chemical shifts  This is the 0-38th of these quantities
cs.exphn-0-39
scalar
the experimental H hydrogen chemical shifts  This is the 0-39th of these quantities
cs.exphn-0-40
scalar
the experimental H hydrogen chemical shifts  This is the 0-40th of these quantities
cs.exphn-0-41
scalar
the experimental H hydrogen chemical shifts  This is the 0-41th of these quantities
cs.expnh-0-2
scalar
the experimental N nitrogen chemical shifts  This is the 0-2th of these quantities
cs.expnh-0-3
scalar
the experimental N nitrogen chemical shifts  This is the 0-3th of these quantities
cs.expnh-0-4
scalar
the experimental N nitrogen chemical shifts  This is the 0-4th of these quantities
cs.expnh-0-5
scalar
the experimental N nitrogen chemical shifts  This is the 0-5th of these quantities
cs.expnh-0-7
scalar
the experimental N nitrogen chemical shifts  This is the 0-7th of these quantities
cs.expnh-0-8
scalar
the experimental N nitrogen chemical shifts  This is the 0-8th of these quantities
cs.expnh-0-9
scalar
the experimental N nitrogen chemical shifts  This is the 0-9th of these quantities
cs.expnh-0-10
scalar
the experimental N nitrogen chemical shifts  This is the 0-10th of these quantities
cs.expnh-0-11
scalar
the experimental N nitrogen chemical shifts  This is the 0-11th of these quantities
cs.expnh-0-12
scalar
the experimental N nitrogen chemical shifts  This is the 0-12th of these quantities
cs.expnh-0-15
scalar
the experimental N nitrogen chemical shifts  This is the 0-15th of these quantities
cs.expnh-0-16
scalar
the experimental N nitrogen chemical shifts  This is the 0-16th of these quantities
cs.expnh-0-17
scalar
the experimental N nitrogen chemical shifts  This is the 0-17th of these quantities
cs.expnh-0-18
scalar
the experimental N nitrogen chemical shifts  This is the 0-18th of these quantities
cs.expnh-0-19
scalar
the experimental N nitrogen chemical shifts  This is the 0-19th of these quantities
cs.expnh-0-20
scalar
the experimental N nitrogen chemical shifts  This is the 0-20th of these quantities
cs.expnh-0-21
scalar
the experimental N nitrogen chemical shifts  This is the 0-21th of these quantities
cs.expnh-0-22
scalar
the experimental N nitrogen chemical shifts  This is the 0-22th of these quantities
cs.expnh-0-23
scalar
the experimental N nitrogen chemical shifts  This is the 0-23th of these quantities
cs.expnh-0-24
scalar
the experimental N nitrogen chemical shifts  This is the 0-24th of these quantities
cs.expnh-0-25
scalar
the experimental N nitrogen chemical shifts  This is the 0-25th of these quantities
cs.expnh-0-26
scalar
the experimental N nitrogen chemical shifts  This is the 0-26th of these quantities
cs.expnh-0-27
scalar
the experimental N nitrogen chemical shifts  This is the 0-27th of these quantities
cs.expnh-0-28
scalar
the experimental N nitrogen chemical shifts  This is the 0-28th of these quantities
cs.expnh-0-29
scalar
the experimental N nitrogen chemical shifts  This is the 0-29th of these quantities
cs.expnh-0-30
scalar
the experimental N nitrogen chemical shifts  This is the 0-30th of these quantities
cs.expnh-0-31
scalar
the experimental N nitrogen chemical shifts  This is the 0-31th of these quantities
cs.expnh-0-32
scalar
the experimental N nitrogen chemical shifts  This is the 0-32th of these quantities
cs.expnh-0-33
scalar
the experimental N nitrogen chemical shifts  This is the 0-33th of these quantities
cs.expnh-0-34
scalar
the experimental N nitrogen chemical shifts  This is the 0-34th of these quantities
cs.expnh-0-35
scalar
the experimental N nitrogen chemical shifts  This is the 0-35th of these quantities
cs.expnh-0-36
scalar
the experimental N nitrogen chemical shifts  This is the 0-36th of these quantities
cs.expnh-0-37
scalar
the experimental N nitrogen chemical shifts  This is the 0-37th of these quantities
cs.expnh-0-38
scalar
the experimental N nitrogen chemical shifts  This is the 0-38th of these quantities
cs.expnh-0-39
scalar
the experimental N nitrogen chemical shifts  This is the 0-39th of these quantities
cs.expnh-0-40
scalar
the experimental N nitrogen chemical shifts  This is the 0-40th of these quantities
cs.expnh-0-41
scalar
the experimental N nitrogen chemical shifts  This is the 0-41th of these quantities: 
CS2BACKBONE
Calculates the backbone chemical shifts for a protein. This action has hidden defaults. More details
 
ATOMS
The atoms to be included in the calculation, e
=1-627 
DATADIR
 The folder with the experimental chemical shifts
=../data 
NOPBC
 ignore the periodic boundary conditions when calculating distances
 
TEMPLATE
 A PDB file of the protein system
=../system/template.pdb
cs: 
CS2BACKBONE
Calculates the backbone chemical shifts for a protein. This action uses the defaults shown here. More details
 
ATOMS
The atoms to be included in the calculation, e
=1-627 
DATADIR
 The folder with the experimental chemical shifts
=../data 
NOPBC
 ignore the periodic boundary conditions when calculating distances
 
TEMPLATE
 A PDB file of the protein system
=../system/template.pdb  
NOISETYPE
 functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)
=MGAUSS 
WRITE_STRIDE
 write the status to a file every N steps, this can be used for restart/continuation
=10000 
OPTSIGMAMEAN
 Set to NONE/SEM to manually set sigma mean, or to estimate it on the fly
=NONE 
SIGMA0
 initial value of the uncertainty parameter
=1.0 
SIGMA_MIN
 minimum value of the uncertainty parameter
=0.0 
SIGMA_MAX
 maximum value of the uncertainty parameter
=10 
NEIGH_FREQ
 Period in step for neighbor list update
=20

#activate parallel bias metadynamics 
PBMETAD
Used to performed Parallel Bias metadynamics. More details
 ...
    
ARG
the input for this action is the scalar output from one or more other actions
=helix.lessthan,beta,rgyr,hydro,salt,dihcor
    
HEIGHT
the height of the Gaussian hills, one for all biases
=1.2
    
BIASFACTOR
use well tempered metadynamics with this bias factor, one for all biases
=24 #10*SQRT(NUM_OF_CVS)
    
SIGMA
the widths of the Gaussian hills
=0.64,0.33,0.03,0.69,2.75,1.34
    
PACE
the frequency for hill addition, one for all biases
=500
    
GRID_MIN
the lower bounds for the grid
=-1,-1,-1,-1,-1,-1
    
GRID_MAX
the upper bounds for the grid
=100,100,20,200,400,50
    
GRID_SPACING
the approximate grid spacing (to be used as an alternative or together with GRID_BIN)
=0.1,0.1,0.01,0.1,0.1,0.01    
    
GRID_WSTRIDE
frequency for dumping the grid
=10000
#    GRID_RFILES=GRID.helix.lessthan,GRID.beta,GRID.rgyr,GRID.hydro,GRID.salt,GRID.dihcor
    
FILE
files in which the lists of added hills are stored, default names are assigned using arguments if FILE is not found
=HILLS_helix,HILLS_beta,HILLS_rgyr,HILLS_hydro,HILLS_salt,HILLS_dihcor
    
WALKERS_MPI
 Switch on MPI version of multiple walkers - not compatible with WALKERS_* options other than WALKERS_DIR
    
LABEL
a label for the action so that its output can be referenced in the input to other actions
=pbmetadThe PBMETAD action with label pbmetad calculates the following quantities:
 Quantity   
 Type   
 Description  
pbmetad.bias
scalar
the instantaneous value of the bias potential
... PBMETAD

# Metainference - one sigma per nucleus
cs_haThe METAINFERENCE action with label cs_ha calculates the following quantities:
 Quantity   
 Type   
 Description  
cs_ha.bias
scalar
the instantaneous value of the bias potential
cs_ha.biasDer
scalar
derivatives with respect to the bias
cs_ha.weight
scalar
weights of the weighted average
cs_ha.neff
scalar
effective number of replicas
cs_ha.acceptSigma
scalar
MC acceptance for sigma values
cs_ha.sigmaMean
scalar
uncertainty in the mean estimate
cs_ha.sigma
scalar
uncertainty parameter: 
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
=(cs\.ha-.*),pbmetad.bias 
PARARG
reference values for the experimental data, these can be provided as arguments without derivatives
=(cs\.expha 
SIGMA0
 initial value of the uncertainty parameter
=9.0 
SIGMA_MIN
 minimum value of the uncertainty parameter
=0.00001 
SIGMA_MAX
 maximum value of the uncertainty parameter
=10.0 
DSIGMA
maximum MC move of the uncertainty parameter
=0.1 
NOISETYPE
 functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)
=GAUSS 
REWEIGHT
 simple REWEIGHT using the latest ARG as energy
 
SIGMA_MEAN0
starting value for the uncertainty in the mean estimate
=0.5 
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
=500 
WRITE_STRIDE
 write the status to a file every N steps, this can be used for restart/continuation
=2500 
STATUS_FILE
write a file with all the data useful for restart/continuation of Metainference
=MISTATUS.cs_ha
cs_hnThe METAINFERENCE action with label cs_hn calculates the following quantities:
 Quantity   
 Type   
 Description  
cs_hn.bias
scalar
the instantaneous value of the bias potential
cs_hn.biasDer
scalar
derivatives with respect to the bias
cs_hn.weight
scalar
weights of the weighted average
cs_hn.neff
scalar
effective number of replicas
cs_hn.acceptSigma
scalar
MC acceptance for sigma values
cs_hn.sigmaMean
scalar
uncertainty in the mean estimate
cs_hn.sigma
scalar
uncertainty parameter: 
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
=(cs\.hn-.*),pbmetad.bias 
PARARG
reference values for the experimental data, these can be provided as arguments without derivatives
=(cs\.exphn 
SIGMA0
 initial value of the uncertainty parameter
=9.0 
SIGMA_MIN
 minimum value of the uncertainty parameter
=0.00001 
SIGMA_MAX
 maximum value of the uncertainty parameter
=10.0 
DSIGMA
maximum MC move of the uncertainty parameter
=0.1 
NOISETYPE
 functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)
=GAUSS 
REWEIGHT
 simple REWEIGHT using the latest ARG as energy
 
SIGMA_MEAN0
starting value for the uncertainty in the mean estimate
=0.5 
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
=500 
WRITE_STRIDE
 write the status to a file every N steps, this can be used for restart/continuation
=2500 
STATUS_FILE
write a file with all the data useful for restart/continuation of Metainference
=MISTATUS.cs_hn
cs_nhThe METAINFERENCE action with label cs_nh calculates the following quantities:
 Quantity   
 Type   
 Description  
cs_nh.bias
scalar
the instantaneous value of the bias potential
cs_nh.biasDer
scalar
derivatives with respect to the bias
cs_nh.weight
scalar
weights of the weighted average
cs_nh.neff
scalar
effective number of replicas
cs_nh.acceptSigma
scalar
MC acceptance for sigma values
cs_nh.sigmaMean
scalar
uncertainty in the mean estimate
cs_nh.sigma
scalar
uncertainty parameter: 
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
=(cs\.nh-.*),pbmetad.bias 
PARARG
reference values for the experimental data, these can be provided as arguments without derivatives
=(cs\.expnh 
SIGMA0
 initial value of the uncertainty parameter
=9.0 
SIGMA_MIN
 minimum value of the uncertainty parameter
=0.00001 
SIGMA_MAX
 maximum value of the uncertainty parameter
=10.0 
DSIGMA
maximum MC move of the uncertainty parameter
=0.1 
NOISETYPE
 functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)
=GAUSS 
REWEIGHT
 simple REWEIGHT using the latest ARG as energy
 
SIGMA_MEAN0
starting value for the uncertainty in the mean estimate
=0.5 
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
=500 
WRITE_STRIDE
 write the status to a file every N steps, this can be used for restart/continuation
=2500 
STATUS_FILE
write a file with all the data useful for restart/continuation of Metainference
=MISTATUS.cs_nh
cs_caThe METAINFERENCE action with label cs_ca calculates the following quantities:
 Quantity   
 Type   
 Description  
cs_ca.bias
scalar
the instantaneous value of the bias potential
cs_ca.biasDer
scalar
derivatives with respect to the bias
cs_ca.weight
scalar
weights of the weighted average
cs_ca.neff
scalar
effective number of replicas
cs_ca.acceptSigma
scalar
MC acceptance for sigma values
cs_ca.sigmaMean
scalar
uncertainty in the mean estimate
cs_ca.sigma
scalar
uncertainty parameter: 
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
=(cs\.ca-.*),pbmetad.bias 
PARARG
reference values for the experimental data, these can be provided as arguments without derivatives
=(cs\.expca 
SIGMA0
 initial value of the uncertainty parameter
=9.0 
SIGMA_MIN
 minimum value of the uncertainty parameter
=0.00001 
SIGMA_MAX
 maximum value of the uncertainty parameter
=10.0 
DSIGMA
maximum MC move of the uncertainty parameter
=0.1 
NOISETYPE
 functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)
=GAUSS 
REWEIGHT
 simple REWEIGHT using the latest ARG as energy
 
SIGMA_MEAN0
starting value for the uncertainty in the mean estimate
=0.5 
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
=500 
WRITE_STRIDE
 write the status to a file every N steps, this can be used for restart/continuation
=2500 
STATUS_FILE
write a file with all the data useful for restart/continuation of Metainference
=MISTATUS.cs_ca
cs_cbThe METAINFERENCE action with label cs_cb calculates the following quantities:
 Quantity   
 Type   
 Description  
cs_cb.bias
scalar
the instantaneous value of the bias potential
cs_cb.biasDer
scalar
derivatives with respect to the bias
cs_cb.weight
scalar
weights of the weighted average
cs_cb.neff
scalar
effective number of replicas
cs_cb.acceptSigma
scalar
MC acceptance for sigma values
cs_cb.sigmaMean
scalar
uncertainty in the mean estimate
cs_cb.sigma
scalar
uncertainty parameter: 
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
=(cs\.cb-.*),pbmetad.bias 
PARARG
reference values for the experimental data, these can be provided as arguments without derivatives
=(cs\.expcb 
SIGMA0
 initial value of the uncertainty parameter
=9.0 
SIGMA_MIN
 minimum value of the uncertainty parameter
=0.00001 
SIGMA_MAX
 maximum value of the uncertainty parameter
=10.0 
DSIGMA
maximum MC move of the uncertainty parameter
=0.1 
NOISETYPE
 functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)
=GAUSS 
REWEIGHT
 simple REWEIGHT using the latest ARG as energy
 
SIGMA_MEAN0
starting value for the uncertainty in the mean estimate
=0.5 
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
=500 
WRITE_STRIDE
 write the status to a file every N steps, this can be used for restart/continuation
=2500 
STATUS_FILE
write a file with all the data useful for restart/continuation of Metainference
=MISTATUS.cs_cb
cs_coThe METAINFERENCE action with label cs_co calculates the following quantities:
 Quantity   
 Type   
 Description  
cs_co.bias
scalar
the instantaneous value of the bias potential
cs_co.biasDer
scalar
derivatives with respect to the bias
cs_co.weight
scalar
weights of the weighted average
cs_co.neff
scalar
effective number of replicas
cs_co.acceptSigma
scalar
MC acceptance for sigma values
cs_co.sigmaMean
scalar
uncertainty in the mean estimate
cs_co.sigma
scalar
uncertainty parameter: 
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
=(cs\.co-.*),pbmetad.bias 
PARARG
reference values for the experimental data, these can be provided as arguments without derivatives
=(cs\.expco 
SIGMA0
 initial value of the uncertainty parameter
=9.0 
SIGMA_MIN
 minimum value of the uncertainty parameter
=0.00001 
SIGMA_MAX
 maximum value of the uncertainty parameter
=10.0 
DSIGMA
maximum MC move of the uncertainty parameter
=0.1 
NOISETYPE
 functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)
=GAUSS 
REWEIGHT
 simple REWEIGHT using the latest ARG as energy
 
SIGMA_MEAN0
starting value for the uncertainty in the mean estimate
=0.5 
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
=500 
WRITE_STRIDE
 write the status to a file every N steps, this can be used for restart/continuation
=2500 
STATUS_FILE
write a file with all the data useful for restart/continuation of Metainference
=MISTATUS.cs_co

# Ensemble statistics
ensThe ENSEMBLE action with label ens calculates the following quantities:
 Quantity   
 Type   
 Description  
ens.cs.ha-0-2
scalar
the average for argument cs.ha-0-2
ens.cs.ha-0-3
scalar
the average for argument cs.ha-0-3
ens.cs.ha-0-4
scalar
the average for argument cs.ha-0-4
ens.cs.ha-0-5
scalar
the average for argument cs.ha-0-5
ens.cs.ha-0-7
scalar
the average for argument cs.ha-0-7
ens.cs.ha-0-8
scalar
the average for argument cs.ha-0-8
ens.cs.ha-0-10
scalar
the average for argument cs.ha-0-10
ens.cs.ha-0-11
scalar
the average for argument cs.ha-0-11
ens.cs.ha-0-12
scalar
the average for argument cs.ha-0-12
ens.cs.ha-0-15
scalar
the average for argument cs.ha-0-15
ens.cs.ha-0-16
scalar
the average for argument cs.ha-0-16
ens.cs.ha-0-17
scalar
the average for argument cs.ha-0-17
ens.cs.ha-0-18
scalar
the average for argument cs.ha-0-18
ens.cs.ha-0-19
scalar
the average for argument cs.ha-0-19
ens.cs.ha-0-20
scalar
the average for argument cs.ha-0-20
ens.cs.ha-0-21
scalar
the average for argument cs.ha-0-21
ens.cs.ha-0-22
scalar
the average for argument cs.ha-0-22
ens.cs.ha-0-23
scalar
the average for argument cs.ha-0-23
ens.cs.ha-0-24
scalar
the average for argument cs.ha-0-24
ens.cs.ha-0-26
scalar
the average for argument cs.ha-0-26
ens.cs.ha-0-27
scalar
the average for argument cs.ha-0-27
ens.cs.ha-0-28
scalar
the average for argument cs.ha-0-28
ens.cs.ha-0-30
scalar
the average for argument cs.ha-0-30
ens.cs.ha-0-31
scalar
the average for argument cs.ha-0-31
ens.cs.ha-0-32
scalar
the average for argument cs.ha-0-32
ens.cs.ha-0-34
scalar
the average for argument cs.ha-0-34
ens.cs.ha-0-35
scalar
the average for argument cs.ha-0-35
ens.cs.ha-0-36
scalar
the average for argument cs.ha-0-36
ens.cs.ha-0-39
scalar
the average for argument cs.ha-0-39
ens.cs.ha-0-40
scalar
the average for argument cs.ha-0-40
ens.cs.ha-0-41
scalar
the average for argument cs.ha-0-41
ens.cs.hn-0-2
scalar
the average for argument cs.hn-0-2
ens.cs.hn-0-3
scalar
the average for argument cs.hn-0-3
ens.cs.hn-0-4
scalar
the average for argument cs.hn-0-4
ens.cs.hn-0-5
scalar
the average for argument cs.hn-0-5
ens.cs.hn-0-7
scalar
the average for argument cs.hn-0-7
ens.cs.hn-0-8
scalar
the average for argument cs.hn-0-8
ens.cs.hn-0-9
scalar
the average for argument cs.hn-0-9
ens.cs.hn-0-10
scalar
the average for argument cs.hn-0-10
ens.cs.hn-0-11
scalar
the average for argument cs.hn-0-11
ens.cs.hn-0-12
scalar
the average for argument cs.hn-0-12
ens.cs.hn-0-15
scalar
the average for argument cs.hn-0-15
ens.cs.hn-0-16
scalar
the average for argument cs.hn-0-16
ens.cs.hn-0-17
scalar
the average for argument cs.hn-0-17
ens.cs.hn-0-18
scalar
the average for argument cs.hn-0-18
ens.cs.hn-0-19
scalar
the average for argument cs.hn-0-19
ens.cs.hn-0-20
scalar
the average for argument cs.hn-0-20
ens.cs.hn-0-21
scalar
the average for argument cs.hn-0-21
ens.cs.hn-0-22
scalar
the average for argument cs.hn-0-22
ens.cs.hn-0-23
scalar
the average for argument cs.hn-0-23
ens.cs.hn-0-24
scalar
the average for argument cs.hn-0-24
ens.cs.hn-0-25
scalar
the average for argument cs.hn-0-25
ens.cs.hn-0-26
scalar
the average for argument cs.hn-0-26
ens.cs.hn-0-27
scalar
the average for argument cs.hn-0-27
ens.cs.hn-0-28
scalar
the average for argument cs.hn-0-28
ens.cs.hn-0-29
scalar
the average for argument cs.hn-0-29
ens.cs.hn-0-30
scalar
the average for argument cs.hn-0-30
ens.cs.hn-0-31
scalar
the average for argument cs.hn-0-31
ens.cs.hn-0-32
scalar
the average for argument cs.hn-0-32
ens.cs.hn-0-33
scalar
the average for argument cs.hn-0-33
ens.cs.hn-0-34
scalar
the average for argument cs.hn-0-34
ens.cs.hn-0-35
scalar
the average for argument cs.hn-0-35
ens.cs.hn-0-36
scalar
the average for argument cs.hn-0-36
ens.cs.hn-0-37
scalar
the average for argument cs.hn-0-37
ens.cs.hn-0-38
scalar
the average for argument cs.hn-0-38
ens.cs.hn-0-39
scalar
the average for argument cs.hn-0-39
ens.cs.hn-0-40
scalar
the average for argument cs.hn-0-40
ens.cs.hn-0-41
scalar
the average for argument cs.hn-0-41
ens.cs.nh-0-2
scalar
the average for argument cs.nh-0-2
ens.cs.nh-0-3
scalar
the average for argument cs.nh-0-3
ens.cs.nh-0-4
scalar
the average for argument cs.nh-0-4
ens.cs.nh-0-5
scalar
the average for argument cs.nh-0-5
ens.cs.nh-0-7
scalar
the average for argument cs.nh-0-7
ens.cs.nh-0-8
scalar
the average for argument cs.nh-0-8
ens.cs.nh-0-9
scalar
the average for argument cs.nh-0-9
ens.cs.nh-0-10
scalar
the average for argument cs.nh-0-10
ens.cs.nh-0-11
scalar
the average for argument cs.nh-0-11
ens.cs.nh-0-12
scalar
the average for argument cs.nh-0-12
ens.cs.nh-0-15
scalar
the average for argument cs.nh-0-15
ens.cs.nh-0-16
scalar
the average for argument cs.nh-0-16
ens.cs.nh-0-17
scalar
the average for argument cs.nh-0-17
ens.cs.nh-0-18
scalar
the average for argument cs.nh-0-18
ens.cs.nh-0-19
scalar
the average for argument cs.nh-0-19
ens.cs.nh-0-20
scalar
the average for argument cs.nh-0-20
ens.cs.nh-0-21
scalar
the average for argument cs.nh-0-21
ens.cs.nh-0-22
scalar
the average for argument cs.nh-0-22
ens.cs.nh-0-23
scalar
the average for argument cs.nh-0-23
ens.cs.nh-0-24
scalar
the average for argument cs.nh-0-24
ens.cs.nh-0-25
scalar
the average for argument cs.nh-0-25
ens.cs.nh-0-26
scalar
the average for argument cs.nh-0-26
ens.cs.nh-0-27
scalar
the average for argument cs.nh-0-27
ens.cs.nh-0-28
scalar
the average for argument cs.nh-0-28
ens.cs.nh-0-29
scalar
the average for argument cs.nh-0-29
ens.cs.nh-0-30
scalar
the average for argument cs.nh-0-30
ens.cs.nh-0-31
scalar
the average for argument cs.nh-0-31
ens.cs.nh-0-32
scalar
the average for argument cs.nh-0-32
ens.cs.nh-0-33
scalar
the average for argument cs.nh-0-33
ens.cs.nh-0-34
scalar
the average for argument cs.nh-0-34
ens.cs.nh-0-35
scalar
the average for argument cs.nh-0-35
ens.cs.nh-0-36
scalar
the average for argument cs.nh-0-36
ens.cs.nh-0-37
scalar
the average for argument cs.nh-0-37
ens.cs.nh-0-38
scalar
the average for argument cs.nh-0-38
ens.cs.nh-0-39
scalar
the average for argument cs.nh-0-39
ens.cs.nh-0-40
scalar
the average for argument cs.nh-0-40
ens.cs.nh-0-41
scalar
the average for argument cs.nh-0-41
ens.cs.ca-0-2
scalar
the average for argument cs.ca-0-2
ens.cs.ca-0-3
scalar
the average for argument cs.ca-0-3
ens.cs.ca-0-4
scalar
the average for argument cs.ca-0-4
ens.cs.ca-0-5
scalar
the average for argument cs.ca-0-5
ens.cs.ca-0-7
scalar
the average for argument cs.ca-0-7
ens.cs.ca-0-8
scalar
the average for argument cs.ca-0-8
ens.cs.ca-0-9
scalar
the average for argument cs.ca-0-9
ens.cs.ca-0-10
scalar
the average for argument cs.ca-0-10
ens.cs.ca-0-11
scalar
the average for argument cs.ca-0-11
ens.cs.ca-0-12
scalar
the average for argument cs.ca-0-12
ens.cs.ca-0-15
scalar
the average for argument cs.ca-0-15
ens.cs.ca-0-16
scalar
the average for argument cs.ca-0-16
ens.cs.ca-0-17
scalar
the average for argument cs.ca-0-17
ens.cs.ca-0-18
scalar
the average for argument cs.ca-0-18
ens.cs.ca-0-19
scalar
the average for argument cs.ca-0-19
ens.cs.ca-0-20
scalar
the average for argument cs.ca-0-20
ens.cs.ca-0-21
scalar
the average for argument cs.ca-0-21
ens.cs.ca-0-22
scalar
the average for argument cs.ca-0-22
ens.cs.ca-0-23
scalar
the average for argument cs.ca-0-23
ens.cs.ca-0-24
scalar
the average for argument cs.ca-0-24
ens.cs.ca-0-25
scalar
the average for argument cs.ca-0-25
ens.cs.ca-0-26
scalar
the average for argument cs.ca-0-26
ens.cs.ca-0-27
scalar
the average for argument cs.ca-0-27
ens.cs.ca-0-28
scalar
the average for argument cs.ca-0-28
ens.cs.ca-0-29
scalar
the average for argument cs.ca-0-29
ens.cs.ca-0-30
scalar
the average for argument cs.ca-0-30
ens.cs.ca-0-31
scalar
the average for argument cs.ca-0-31
ens.cs.ca-0-32
scalar
the average for argument cs.ca-0-32
ens.cs.ca-0-33
scalar
the average for argument cs.ca-0-33
ens.cs.ca-0-34
scalar
the average for argument cs.ca-0-34
ens.cs.ca-0-35
scalar
the average for argument cs.ca-0-35
ens.cs.ca-0-36
scalar
the average for argument cs.ca-0-36
ens.cs.ca-0-37
scalar
the average for argument cs.ca-0-37
ens.cs.ca-0-38
scalar
the average for argument cs.ca-0-38
ens.cs.ca-0-39
scalar
the average for argument cs.ca-0-39
ens.cs.ca-0-40
scalar
the average for argument cs.ca-0-40
ens.cs.ca-0-41
scalar
the average for argument cs.ca-0-41
ens.cs.cb-0-2
scalar
the average for argument cs.cb-0-2
ens.cs.cb-0-3
scalar
the average for argument cs.cb-0-3
ens.cs.cb-0-4
scalar
the average for argument cs.cb-0-4
ens.cs.cb-0-5
scalar
the average for argument cs.cb-0-5
ens.cs.cb-0-7
scalar
the average for argument cs.cb-0-7
ens.cs.cb-0-8
scalar
the average for argument cs.cb-0-8
ens.cs.cb-0-10
scalar
the average for argument cs.cb-0-10
ens.cs.cb-0-11
scalar
the average for argument cs.cb-0-11
ens.cs.cb-0-12
scalar
the average for argument cs.cb-0-12
ens.cs.cb-0-16
scalar
the average for argument cs.cb-0-16
ens.cs.cb-0-17
scalar
the average for argument cs.cb-0-17
ens.cs.cb-0-18
scalar
the average for argument cs.cb-0-18
ens.cs.cb-0-19
scalar
the average for argument cs.cb-0-19
ens.cs.cb-0-20
scalar
the average for argument cs.cb-0-20
ens.cs.cb-0-21
scalar
the average for argument cs.cb-0-21
ens.cs.cb-0-22
scalar
the average for argument cs.cb-0-22
ens.cs.cb-0-23
scalar
the average for argument cs.cb-0-23
ens.cs.cb-0-24
scalar
the average for argument cs.cb-0-24
ens.cs.cb-0-26
scalar
the average for argument cs.cb-0-26
ens.cs.cb-0-27
scalar
the average for argument cs.cb-0-27
ens.cs.cb-0-28
scalar
the average for argument cs.cb-0-28
ens.cs.cb-0-30
scalar
the average for argument cs.cb-0-30
ens.cs.cb-0-34
scalar
the average for argument cs.cb-0-34
ens.cs.cb-0-35
scalar
the average for argument cs.cb-0-35
ens.cs.cb-0-36
scalar
the average for argument cs.cb-0-36
ens.cs.cb-0-39
scalar
the average for argument cs.cb-0-39
ens.cs.cb-0-40
scalar
the average for argument cs.cb-0-40
ens.cs.co-0-2
scalar
the average for argument cs.co-0-2
ens.cs.co-0-3
scalar
the average for argument cs.co-0-3
ens.cs.co-0-4
scalar
the average for argument cs.co-0-4
ens.cs.co-0-5
scalar
the average for argument cs.co-0-5
ens.cs.co-0-7
scalar
the average for argument cs.co-0-7
ens.cs.co-0-8
scalar
the average for argument cs.co-0-8
ens.cs.co-0-9
scalar
the average for argument cs.co-0-9
ens.cs.co-0-10
scalar
the average for argument cs.co-0-10
ens.cs.co-0-11
scalar
the average for argument cs.co-0-11
ens.cs.co-0-12
scalar
the average for argument cs.co-0-12
ens.cs.co-0-15
scalar
the average for argument cs.co-0-15
ens.cs.co-0-16
scalar
the average for argument cs.co-0-16
ens.cs.co-0-17
scalar
the average for argument cs.co-0-17
ens.cs.co-0-18
scalar
the average for argument cs.co-0-18
ens.cs.co-0-19
scalar
the average for argument cs.co-0-19
ens.cs.co-0-20
scalar
the average for argument cs.co-0-20
ens.cs.co-0-21
scalar
the average for argument cs.co-0-21
ens.cs.co-0-22
scalar
the average for argument cs.co-0-22
ens.cs.co-0-23
scalar
the average for argument cs.co-0-23
ens.cs.co-0-24
scalar
the average for argument cs.co-0-24
ens.cs.co-0-25
scalar
the average for argument cs.co-0-25
ens.cs.co-0-26
scalar
the average for argument cs.co-0-26
ens.cs.co-0-27
scalar
the average for argument cs.co-0-27
ens.cs.co-0-28
scalar
the average for argument cs.co-0-28
ens.cs.co-0-29
scalar
the average for argument cs.co-0-29
ens.cs.co-0-30
scalar
the average for argument cs.co-0-30
ens.cs.co-0-31
scalar
the average for argument cs.co-0-31
ens.cs.co-0-32
scalar
the average for argument cs.co-0-32
ens.cs.co-0-33
scalar
the average for argument cs.co-0-33
ens.cs.co-0-34
scalar
the average for argument cs.co-0-34
ens.cs.co-0-35
scalar
the average for argument cs.co-0-35
ens.cs.co-0-36
scalar
the average for argument cs.co-0-36
ens.cs.co-0-37
scalar
the average for argument cs.co-0-37
ens.cs.co-0-38
scalar
the average for argument cs.co-0-38
ens.cs.co-0-39
scalar
the average for argument cs.co-0-39
ens.cs.co-0-40
scalar
the average for argument cs.co-0-40
ens.cs.co-0-41
scalar
the average for argument cs.co-0-41: 
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
=(cs\.ha-.*),(cs\.hn-.*),(cs\.nh-.*),(cs\.ca-.*),(cs\.cb-.*),(cs\.co-.*),pbmetad.bias 
REWEIGHT
 simple REWEIGHT using the latest ARG as energy

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\.cs\.ha-.*),(ens\.cs\.hn-.*),(ens\.cs\.nh-.*),(ens\.cs\.ca-.*),(ens\.cs\.cb-.*),(ens\.cs\.co
    
PARARG
the input for this action is the scalar output from one or more other actions without derivatives
=(cs\.expha-.*),(cs\.exphn-.*),(cs\.expnh-.*),(cs\.expca-.*),(cs\.expcb-.*),(cs\.expco 
    
LABEL
a label for the action so that its output can be referenced in the input to other actions
=statThe STATS action with label stat calculates the following quantities:
 Quantity   
 Type   
 Description  
stat.sqdevsum
scalar
the sum of the squared deviations between arguments and parameters
stat.corr
scalar
the correlation between arguments and parameters
stat.slope
scalar
the slope of a linear fit between arguments and parameters
stat.intercept
scalar
the intercept of a linear fit between arguments and parameters
... STATS

#print out relevant info
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=helix.lessthan,beta,rgyr,hydro,salt,dihcor,pbmetad.bias 
FILE
the name of the file on which to output these quantities
=COLVAR 
STRIDE
 the frequency with which the quantities of interest should be output
=500
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=(ens.*),(stat 
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
=500
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_ha 
FILE
the name of the file on which to output these quantities
=BAYES.HA 
STRIDE
 the frequency with which the quantities of interest should be output
=500
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_hn 
FILE
the name of the file on which to output these quantities
=BAYES.HN 
STRIDE
 the frequency with which the quantities of interest should be output
=500
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_nh 
FILE
the name of the file on which to output these quantities
=BAYES.NH 
STRIDE
 the frequency with which the quantities of interest should be output
=500
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_ca 
FILE
the name of the file on which to output these quantities
=BAYES.CA 
STRIDE
 the frequency with which the quantities of interest should be output
=500
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_cb 
FILE
the name of the file on which to output these quantities
=BAYES.CB 
STRIDE
 the frequency with which the quantities of interest should be output
=500
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_co 
FILE
the name of the file on which to output these quantities
=BAYES.CO 
STRIDE
 the frequency with which the quantities of interest should be output
=500
ENDPLUMED
Terminate plumed input. More details