PLUMED-NEST-TEST-SITE

Project ID: plumID:24.030
Source: drb2d1/drb2d1_plumed.dat
Originally used with PLUMED version: 2.9
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

MOLINFOThis command is used to provide information on the molecules that are present in your system. More details STRUCTUREa file in pdb format containing a reference structure=temp.pdb
The MOLINFO action with label  calculates somethingwholeThe GROUP action with label whole calculates the following quantities:
 Quantity   
 Type   
 Description  
whole
atoms
indices of atoms specified in GROUP: GROUPDefine 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 ATOMSthe numerical indexes for the set of atoms in the group=1-1114
WHOLEMOLECULESThis action is used to rebuild molecules that can become split by the periodic boundary conditions. More details ENTITY0the atoms that make up a molecule that you wish to align=whole

#Collective Variables for monitoring structural changes. The residues selected here shows changes in 15N-CEST of DRB3D1

ALPHABETAMeasures a distance including pbc between the instantaneous values of a set of torsional angles and set of reference values. This action is a shortcut. More details ...
LABELa label for the action so that its output can be referenced in the input to other actions=abpsiThe ALPHABETA action with label abpsi calculates the following quantities:
 Quantity   
 Type   
 Description  
abpsi
scalar
the alpha beta CV
REFERENCEthe reference values for each of the torsional angles=0.00
ATOMS1the atoms involved for each of the torsions you wish to calculate=@psi-8the four atoms that are required to calculate the psi dihedral for residue 8. Click here for more information. 
ATOMS2the atoms involved for each of the torsions you wish to calculate=@psi-9the four atoms that are required to calculate the psi dihedral for residue 9. Click here for more information. 
ATOMS3the atoms involved for each of the torsions you wish to calculate=@psi-11the four atoms that are required to calculate the psi dihedral for residue 11. Click here for more information. 
ATOMS4the atoms involved for each of the torsions you wish to calculate=@psi-12the four atoms that are required to calculate the psi dihedral for residue 12. Click here for more information. 
ATOMS5the atoms involved for each of the torsions you wish to calculate=@psi-14the four atoms that are required to calculate the psi dihedral for residue 14. Click here for more information. 
ATOMS6the atoms involved for each of the torsions you wish to calculate=@psi-16the four atoms that are required to calculate the psi dihedral for residue 16. Click here for more information. 
ATOMS7the atoms involved for each of the torsions you wish to calculate=@psi-17the four atoms that are required to calculate the psi dihedral for residue 17. Click here for more information. 
ATOMS8the atoms involved for each of the torsions you wish to calculate=@psi-25the four atoms that are required to calculate the psi dihedral for residue 25. Click here for more information. 
ATOMS9the atoms involved for each of the torsions you wish to calculate=@psi-26the four atoms that are required to calculate the psi dihedral for residue 26. Click here for more information. 
ATOMS10the atoms involved for each of the torsions you wish to calculate=@psi-32the four atoms that are required to calculate the psi dihedral for residue 32. Click here for more information. 
ATOMS11the atoms involved for each of the torsions you wish to calculate=@psi-35the four atoms that are required to calculate the psi dihedral for residue 35. Click here for more information. 
ATOMS12the atoms involved for each of the torsions you wish to calculate=@psi-38the four atoms that are required to calculate the psi dihedral for residue 38. Click here for more information. 
ATOMS13the atoms involved for each of the torsions you wish to calculate=@psi-49the four atoms that are required to calculate the psi dihedral for residue 49. Click here for more information. 
ATOMS14the atoms involved for each of the torsions you wish to calculate=@psi-50the four atoms that are required to calculate the psi dihedral for residue 50. Click here for more information. 
ATOMS15the atoms involved for each of the torsions you wish to calculate=@psi-52the four atoms that are required to calculate the psi dihedral for residue 52. Click here for more information. 
ATOMS16the atoms involved for each of the torsions you wish to calculate=@psi-54the four atoms that are required to calculate the psi dihedral for residue 54. Click here for more information. 
ATOMS17the atoms involved for each of the torsions you wish to calculate=@psi-57the four atoms that are required to calculate the psi dihedral for residue 57. Click here for more information. 
ATOMS18the atoms involved for each of the torsions you wish to calculate=@psi-58the four atoms that are required to calculate the psi dihedral for residue 58. Click here for more information. 
ATOMS19the atoms involved for each of the torsions you wish to calculate=@psi-59the four atoms that are required to calculate the psi dihedral for residue 59. Click here for more information. 
ATOMS20the atoms involved for each of the torsions you wish to calculate=@psi-60the four atoms that are required to calculate the psi dihedral for residue 60. Click here for more information. 
ATOMS21the atoms involved for each of the torsions you wish to calculate=@psi-61the four atoms that are required to calculate the psi dihedral for residue 61. Click here for more information. 
ATOMS22the atoms involved for each of the torsions you wish to calculate=@psi-62the four atoms that are required to calculate the psi dihedral for residue 62. Click here for more information. 
ATOMS23the atoms involved for each of the torsions you wish to calculate=@psi-64the four atoms that are required to calculate the psi dihedral for residue 64. Click here for more information. 
ATOMS24the atoms involved for each of the torsions you wish to calculate=@psi-65the four atoms that are required to calculate the psi dihedral for residue 65. Click here for more information. 
ATOMS25the atoms involved for each of the torsions you wish to calculate=@psi-66the four atoms that are required to calculate the psi dihedral for residue 66. Click here for more information. 
ATOMS26the atoms involved for each of the torsions you wish to calculate=@psi-69the four atoms that are required to calculate the psi dihedral for residue 69. Click here for more information. 
... ALPHABETA
# PLUMED interprets the command:
# ALPHABETA ...
# LABEL=abpsi
# REFERENCE=0.00
# ATOMS1=@psi-8
# ATOMS2=@psi-9
# ATOMS3=@psi-11
# ATOMS4=@psi-12
# ATOMS5=@psi-14
# ATOMS6=@psi-16
# ATOMS7=@psi-17
# ATOMS8=@psi-25
# ATOMS9=@psi-26
# ATOMS10=@psi-32
# ATOMS11=@psi-35
# ATOMS12=@psi-38
# ATOMS13=@psi-49
# ATOMS14=@psi-50
# ATOMS15=@psi-52
# ATOMS16=@psi-54
# ATOMS17=@psi-57
# ATOMS18=@psi-58
# ATOMS19=@psi-59
# ATOMS20=@psi-60
# ATOMS21=@psi-61
# ATOMS22=@psi-62
# ATOMS23=@psi-64
# ATOMS24=@psi-65
# ATOMS25=@psi-66
# ATOMS26=@psi-69
# ... ALPHABETA
# as follows (Click the red comment above to revert to the short version of the input):
abpsi_torsionsThe TORSION action with label abpsi_torsions calculates the following quantities:
 Quantity   
 Type   
 Description  
abpsi_torsions
vector
the TORSION for each set of specified atoms: TORSIONCalculate one or multiple torsional angles. More details ATOMS1the four atoms involved in the torsional angle=@psi-8the four atoms that are required to calculate the psi dihedral for residue 8. Click here for more information.  ATOMS2the four atoms involved in the torsional angle=@psi-9the four atoms that are required to calculate the psi dihedral for residue 9. Click here for more information.  ATOMS3the four atoms involved in the torsional angle=@psi-11the four atoms that are required to calculate the psi dihedral for residue 11. Click here for more information.  ATOMS4the four atoms involved in the torsional angle=@psi-12the four atoms that are required to calculate the psi dihedral for residue 12. Click here for more information.  ATOMS5the four atoms involved in the torsional angle=@psi-14the four atoms that are required to calculate the psi dihedral for residue 14. Click here for more information.      # Action input conctinues with 21 further ATOMSn keywords, 
abpsi_refThe CONSTANT action with label abpsi_ref calculates the following quantities:
 Quantity   
 Type   
 Description  
abpsi_ref
vector
the constant value that was read from the plumed input: CONSTANTCreate a constant value that can be passed to actions More details VALUESthe numbers that are in your constant value=0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00
abpsi_coeffThe CONSTANT action with label abpsi_coeff calculates the following quantities:
 Quantity   
 Type   
 Description  
abpsi_coeff
vector
the constant value that was read from the plumed input: CONSTANTCreate a constant value that can be passed to actions More details VALUESthe numbers that are in your constant value=1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1
abpsi_combThe COMBINE action with label abpsi_comb calculates the following quantities:
 Quantity   
 Type   
 Description  
abpsi_comb
vector
the vector obtained by doing an element-wise application of a linear compbination to the input vectors: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=abpsi_torsions,abpsi_ref COEFFICIENTS the coefficients of the arguments in your function=1,-1 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
abpsi_cosThe CUSTOM action with label abpsi_cos calculates the following quantities:
 Quantity   
 Type   
 Description  
abpsi_cos
vector
the vector obtained by doing an element-wise application of an arbitrary function to the input vectors: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=abpsi_comb,abpsi_coeff FUNCthe function you wish to evaluate=y*(0.5+0.5*cos(x)) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
abpsiThe SUM action with label abpsi calculates the following quantities:
 Quantity   
 Type   
 Description  
abpsi
scalar
the sum of all the elements in the input vector: SUMCalculate the sum of the arguments More details ARGthe values input to this function=abpsi_cos PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- 
ALPHABETAMeasures a distance including pbc between the instantaneous values of a set of torsional angles and set of reference values. This action is a shortcut. More details ...
LABELa label for the action so that its output can be referenced in the input to other actions=abphiThe ALPHABETA action with label abphi calculates the following quantities:
 Quantity   
 Type   
 Description  
abphi
scalar
the alpha beta CV
REFERENCEthe reference values for each of the torsional angles=0.00
ATOMS1the atoms involved for each of the torsions you wish to calculate=@phi-8the four atoms that are required to calculate the phi dihedral for residue 8. Click here for more information. 
ATOMS2the atoms involved for each of the torsions you wish to calculate=@phi-9the four atoms that are required to calculate the phi dihedral for residue 9. Click here for more information. 
ATOMS3the atoms involved for each of the torsions you wish to calculate=@phi-11the four atoms that are required to calculate the phi dihedral for residue 11. Click here for more information. 
ATOMS4the atoms involved for each of the torsions you wish to calculate=@phi-12the four atoms that are required to calculate the phi dihedral for residue 12. Click here for more information. 
ATOMS5the atoms involved for each of the torsions you wish to calculate=@phi-14the four atoms that are required to calculate the phi dihedral for residue 14. Click here for more information. 
ATOMS6the atoms involved for each of the torsions you wish to calculate=@phi-16the four atoms that are required to calculate the phi dihedral for residue 16. Click here for more information. 
ATOMS7the atoms involved for each of the torsions you wish to calculate=@phi-17the four atoms that are required to calculate the phi dihedral for residue 17. Click here for more information. 
ATOMS8the atoms involved for each of the torsions you wish to calculate=@phi-25the four atoms that are required to calculate the phi dihedral for residue 25. Click here for more information. 
ATOMS9the atoms involved for each of the torsions you wish to calculate=@phi-26the four atoms that are required to calculate the phi dihedral for residue 26. Click here for more information. 
ATOMS10the atoms involved for each of the torsions you wish to calculate=@phi-32the four atoms that are required to calculate the phi dihedral for residue 32. Click here for more information. 
ATOMS11the atoms involved for each of the torsions you wish to calculate=@phi-35the four atoms that are required to calculate the phi dihedral for residue 35. Click here for more information. 
ATOMS12the atoms involved for each of the torsions you wish to calculate=@phi-38the four atoms that are required to calculate the phi dihedral for residue 38. Click here for more information. 
ATOMS13the atoms involved for each of the torsions you wish to calculate=@phi-49the four atoms that are required to calculate the phi dihedral for residue 49. Click here for more information. 
ATOMS14the atoms involved for each of the torsions you wish to calculate=@phi-50the four atoms that are required to calculate the phi dihedral for residue 50. Click here for more information. 
ATOMS15the atoms involved for each of the torsions you wish to calculate=@phi-52the four atoms that are required to calculate the phi dihedral for residue 52. Click here for more information. 
ATOMS16the atoms involved for each of the torsions you wish to calculate=@phi-54the four atoms that are required to calculate the phi dihedral for residue 54. Click here for more information. 
ATOMS17the atoms involved for each of the torsions you wish to calculate=@phi-57the four atoms that are required to calculate the phi dihedral for residue 57. Click here for more information. 
ATOMS18the atoms involved for each of the torsions you wish to calculate=@phi-58the four atoms that are required to calculate the phi dihedral for residue 58. Click here for more information. 
ATOMS19the atoms involved for each of the torsions you wish to calculate=@phi-59the four atoms that are required to calculate the phi dihedral for residue 59. Click here for more information. 
ATOMS20the atoms involved for each of the torsions you wish to calculate=@phi-60the four atoms that are required to calculate the phi dihedral for residue 60. Click here for more information. 
ATOMS21the atoms involved for each of the torsions you wish to calculate=@phi-61the four atoms that are required to calculate the phi dihedral for residue 61. Click here for more information. 
ATOMS22the atoms involved for each of the torsions you wish to calculate=@phi-62the four atoms that are required to calculate the phi dihedral for residue 62. Click here for more information. 
ATOMS23the atoms involved for each of the torsions you wish to calculate=@phi-64the four atoms that are required to calculate the phi dihedral for residue 64. Click here for more information. 
ATOMS24the atoms involved for each of the torsions you wish to calculate=@phi-65the four atoms that are required to calculate the phi dihedral for residue 65. Click here for more information. 
ATOMS25the atoms involved for each of the torsions you wish to calculate=@phi-66the four atoms that are required to calculate the phi dihedral for residue 66. Click here for more information. 
ATOMS26the atoms involved for each of the torsions you wish to calculate=@phi-69the four atoms that are required to calculate the phi dihedral for residue 69. Click here for more information. 
... ALPHABETA
# PLUMED interprets the command:
# ALPHABETA ...
# LABEL=abphi
# REFERENCE=0.00
# ATOMS1=@phi-8
# ATOMS2=@phi-9
# ATOMS3=@phi-11
# ATOMS4=@phi-12
# ATOMS5=@phi-14
# ATOMS6=@phi-16
# ATOMS7=@phi-17
# ATOMS8=@phi-25
# ATOMS9=@phi-26
# ATOMS10=@phi-32
# ATOMS11=@phi-35
# ATOMS12=@phi-38
# ATOMS13=@phi-49
# ATOMS14=@phi-50
# ATOMS15=@phi-52
# ATOMS16=@phi-54
# ATOMS17=@phi-57
# ATOMS18=@phi-58
# ATOMS19=@phi-59
# ATOMS20=@phi-60
# ATOMS21=@phi-61
# ATOMS22=@phi-62
# ATOMS23=@phi-64
# ATOMS24=@phi-65
# ATOMS25=@phi-66
# ATOMS26=@phi-69
# ... ALPHABETA
# as follows (Click the red comment above to revert to the short version of the input):
abphi_torsionsThe TORSION action with label abphi_torsions calculates the following quantities:
 Quantity   
 Type   
 Description  
abphi_torsions
vector
the TORSION for each set of specified atoms: TORSIONCalculate one or multiple torsional angles. More details ATOMS1the four atoms involved in the torsional angle=@phi-8the four atoms that are required to calculate the phi dihedral for residue 8. Click here for more information.  ATOMS2the four atoms involved in the torsional angle=@phi-9the four atoms that are required to calculate the phi dihedral for residue 9. Click here for more information.  ATOMS3the four atoms involved in the torsional angle=@phi-11the four atoms that are required to calculate the phi dihedral for residue 11. Click here for more information.  ATOMS4the four atoms involved in the torsional angle=@phi-12the four atoms that are required to calculate the phi dihedral for residue 12. Click here for more information.  ATOMS5the four atoms involved in the torsional angle=@phi-14the four atoms that are required to calculate the phi dihedral for residue 14. Click here for more information.      # Action input conctinues with 21 further ATOMSn keywords, 
abphi_refThe CONSTANT action with label abphi_ref calculates the following quantities:
 Quantity   
 Type   
 Description  
abphi_ref
vector
the constant value that was read from the plumed input: CONSTANTCreate a constant value that can be passed to actions More details VALUESthe numbers that are in your constant value=0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00
abphi_coeffThe CONSTANT action with label abphi_coeff calculates the following quantities:
 Quantity   
 Type   
 Description  
abphi_coeff
vector
the constant value that was read from the plumed input: CONSTANTCreate a constant value that can be passed to actions More details VALUESthe numbers that are in your constant value=1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1
abphi_combThe COMBINE action with label abphi_comb calculates the following quantities:
 Quantity   
 Type   
 Description  
abphi_comb
vector
the vector obtained by doing an element-wise application of a linear compbination to the input vectors: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=abphi_torsions,abphi_ref COEFFICIENTS the coefficients of the arguments in your function=1,-1 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
abphi_cosThe CUSTOM action with label abphi_cos calculates the following quantities:
 Quantity   
 Type   
 Description  
abphi_cos
vector
the vector obtained by doing an element-wise application of an arbitrary function to the input vectors: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=abphi_comb,abphi_coeff FUNCthe function you wish to evaluate=y*(0.5+0.5*cos(x)) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
abphiThe SUM action with label abphi calculates the following quantities:
 Quantity   
 Type   
 Description  
abphi
scalar
the sum of all the elements in the input vector: SUMCalculate the sum of the arguments More details ARGthe values input to this function=abphi_cos PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- 
ALPHABETAMeasures a distance including pbc between the instantaneous values of a set of torsional angles and set of reference values. This action is a shortcut. More details ...
LABELa label for the action so that its output can be referenced in the input to other actions=abchi1The ALPHABETA action with label abchi1 calculates the following quantities:
 Quantity   
 Type   
 Description  
abchi1
scalar
the alpha beta CV
REFERENCEthe reference values for each of the torsional angles=0.00
ATOMS1the atoms involved for each of the torsions you wish to calculate=@chi1-8the four atoms that are required to calculate the chi1 dihedral for residue 8. Click here for more information. 
ATOMS2the atoms involved for each of the torsions you wish to calculate=@chi1-9the four atoms that are required to calculate the chi1 dihedral for residue 9. Click here for more information. 
ATOMS3the atoms involved for each of the torsions you wish to calculate=@chi1-11the four atoms that are required to calculate the chi1 dihedral for residue 11. Click here for more information. 
ATOMS4the atoms involved for each of the torsions you wish to calculate=@chi1-12the four atoms that are required to calculate the chi1 dihedral for residue 12. Click here for more information. 
ATOMS5the atoms involved for each of the torsions you wish to calculate=@chi1-14the four atoms that are required to calculate the chi1 dihedral for residue 14. Click here for more information. 
ATOMS6the atoms involved for each of the torsions you wish to calculate=@chi1-16the four atoms that are required to calculate the chi1 dihedral for residue 16. Click here for more information. 
ATOMS7the atoms involved for each of the torsions you wish to calculate=@chi1-17the four atoms that are required to calculate the chi1 dihedral for residue 17. Click here for more information. 
ATOMS8the atoms involved for each of the torsions you wish to calculate=@chi1-25the four atoms that are required to calculate the chi1 dihedral for residue 25. Click here for more information. 
ATOMS9the atoms involved for each of the torsions you wish to calculate=@chi1-32the four atoms that are required to calculate the chi1 dihedral for residue 32. Click here for more information. 
ATOMS10the atoms involved for each of the torsions you wish to calculate=@chi1-38the four atoms that are required to calculate the chi1 dihedral for residue 38. Click here for more information. 
ATOMS11the atoms involved for each of the torsions you wish to calculate=@chi1-49the four atoms that are required to calculate the chi1 dihedral for residue 49. Click here for more information. 
ATOMS12the atoms involved for each of the torsions you wish to calculate=@chi1-50the four atoms that are required to calculate the chi1 dihedral for residue 50. Click here for more information. 
ATOMS13the atoms involved for each of the torsions you wish to calculate=@chi1-52the four atoms that are required to calculate the chi1 dihedral for residue 52. Click here for more information. 
ATOMS14the atoms involved for each of the torsions you wish to calculate=@chi1-54the four atoms that are required to calculate the chi1 dihedral for residue 54. Click here for more information. 
ATOMS15the atoms involved for each of the torsions you wish to calculate=@chi1-57the four atoms that are required to calculate the chi1 dihedral for residue 57. Click here for more information. 
ATOMS16the atoms involved for each of the torsions you wish to calculate=@chi1-58the four atoms that are required to calculate the chi1 dihedral for residue 58. Click here for more information. 
ATOMS17the atoms involved for each of the torsions you wish to calculate=@chi1-59the four atoms that are required to calculate the chi1 dihedral for residue 59. Click here for more information. 
ATOMS18the atoms involved for each of the torsions you wish to calculate=@chi1-62the four atoms that are required to calculate the chi1 dihedral for residue 62. Click here for more information. 
ATOMS19the atoms involved for each of the torsions you wish to calculate=@chi1-65the four atoms that are required to calculate the chi1 dihedral for residue 65. Click here for more information. 
ATOMS20the atoms involved for each of the torsions you wish to calculate=@chi1-66the four atoms that are required to calculate the chi1 dihedral for residue 66. Click here for more information. 
ATOMS21the atoms involved for each of the torsions you wish to calculate=@chi1-69the four atoms that are required to calculate the chi1 dihedral for residue 69. Click here for more information. 
... ALPHABETA
# PLUMED interprets the command:
# ALPHABETA ...
# LABEL=abchi1
# REFERENCE=0.00
# ATOMS1=@chi1-8
# ATOMS2=@chi1-9
# ATOMS3=@chi1-11
# ATOMS4=@chi1-12
# ATOMS5=@chi1-14
# ATOMS6=@chi1-16
# ATOMS7=@chi1-17
# ATOMS8=@chi1-25
# ATOMS9=@chi1-32
# ATOMS10=@chi1-38
# ATOMS11=@chi1-49
# ATOMS12=@chi1-50
# ATOMS13=@chi1-52
# ATOMS14=@chi1-54
# ATOMS15=@chi1-57
# ATOMS16=@chi1-58
# ATOMS17=@chi1-59
# ATOMS18=@chi1-62
# ATOMS19=@chi1-65
# ATOMS20=@chi1-66
# ATOMS21=@chi1-69
# ... ALPHABETA
# as follows (Click the red comment above to revert to the short version of the input):
abchi1_torsionsThe TORSION action with label abchi1_torsions calculates the following quantities:
 Quantity   
 Type   
 Description  
abchi1_torsions
vector
the TORSION for each set of specified atoms: TORSIONCalculate one or multiple torsional angles. More details ATOMS1the four atoms involved in the torsional angle=@chi1-8the four atoms that are required to calculate the chi1 dihedral for residue 8. Click here for more information.  ATOMS2the four atoms involved in the torsional angle=@chi1-9the four atoms that are required to calculate the chi1 dihedral for residue 9. Click here for more information.  ATOMS3the four atoms involved in the torsional angle=@chi1-11the four atoms that are required to calculate the chi1 dihedral for residue 11. Click here for more information.  ATOMS4the four atoms involved in the torsional angle=@chi1-12the four atoms that are required to calculate the chi1 dihedral for residue 12. Click here for more information.  ATOMS5the four atoms involved in the torsional angle=@chi1-14the four atoms that are required to calculate the chi1 dihedral for residue 14. Click here for more information.      # Action input conctinues with 16 further ATOMSn keywords, 
abchi1_refThe CONSTANT action with label abchi1_ref calculates the following quantities:
 Quantity   
 Type   
 Description  
abchi1_ref
vector
the constant value that was read from the plumed input: CONSTANTCreate a constant value that can be passed to actions More details VALUESthe numbers that are in your constant value=0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00
abchi1_coeffThe CONSTANT action with label abchi1_coeff calculates the following quantities:
 Quantity   
 Type   
 Description  
abchi1_coeff
vector
the constant value that was read from the plumed input: CONSTANTCreate a constant value that can be passed to actions More details VALUESthe numbers that are in your constant value=1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1
abchi1_combThe COMBINE action with label abchi1_comb calculates the following quantities:
 Quantity   
 Type   
 Description  
abchi1_comb
vector
the vector obtained by doing an element-wise application of a linear compbination to the input vectors: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=abchi1_torsions,abchi1_ref COEFFICIENTS the coefficients of the arguments in your function=1,-1 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
abchi1_cosThe CUSTOM action with label abchi1_cos calculates the following quantities:
 Quantity   
 Type   
 Description  
abchi1_cos
vector
the vector obtained by doing an element-wise application of an arbitrary function to the input vectors: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=abchi1_comb,abchi1_coeff FUNCthe function you wish to evaluate=y*(0.5+0.5*cos(x)) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
abchi1The SUM action with label abchi1 calculates the following quantities:
 Quantity   
 Type   
 Description  
abchi1
scalar
the sum of all the elements in the input vector: SUMCalculate the sum of the arguments More details ARGthe values input to this function=abchi1_cos PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- 

# Experimental 1H-15N RDC values for metainference

RDCCalculates the (Residual) Dipolar Coupling between two atoms. This action has hidden defaults. More details ...
NOPBC ignore the periodic boundary conditions when calculating distances
LABELa label for the action so that its output can be referenced in the input to other actions=nhThe RDC action with label nh calculates the following quantities:
 Quantity   
 Type   
 Description  
nh.rdc-0
scalar
the calculated # RDC  This is the 0th of these quantities
nh.rdc-1
scalar
the calculated # RDC  This is the 1th of these quantities
nh.rdc-2
scalar
the calculated # RDC  This is the 2th of these quantities
nh.rdc-3
scalar
the calculated # RDC  This is the 3th of these quantities
nh.rdc-4
scalar
the calculated # RDC  This is the 4th of these quantities
nh.rdc-5
scalar
the calculated # RDC  This is the 5th of these quantities
nh.rdc-6
scalar
the calculated # RDC  This is the 6th of these quantities
nh.rdc-7
scalar
the calculated # RDC  This is the 7th of these quantities
nh.rdc-8
scalar
the calculated # RDC  This is the 8th of these quantities
nh.rdc-9
scalar
the calculated # RDC  This is the 9th of these quantities
nh.rdc-10
scalar
the calculated # RDC  This is the 10th of these quantities
nh.rdc-11
scalar
the calculated # RDC  This is the 11th of these quantities
nh.rdc-12
scalar
the calculated # RDC  This is the 12th of these quantities
nh.rdc-13
scalar
the calculated # RDC  This is the 13th of these quantities
nh.rdc-14
scalar
the calculated # RDC  This is the 14th of these quantities
nh.rdc-15
scalar
the calculated # RDC  This is the 15th of these quantities
nh.rdc-16
scalar
the calculated # RDC  This is the 16th of these quantities
nh.rdc-17
scalar
the calculated # RDC  This is the 17th of these quantities
nh.rdc-18
scalar
the calculated # RDC  This is the 18th of these quantities
nh.rdc-19
scalar
the calculated # RDC  This is the 19th of these quantities
nh.rdc-20
scalar
the calculated # RDC  This is the 20th of these quantities
nh.rdc-21
scalar
the calculated # RDC  This is the 21th of these quantities
nh.rdc-22
scalar
the calculated # RDC  This is the 22th of these quantities
nh.rdc-23
scalar
the calculated # RDC  This is the 23th of these quantities
nh.rdc-24
scalar
the calculated # RDC  This is the 24th of these quantities
nh.rdc-25
scalar
the calculated # RDC  This is the 25th of these quantities
nh.rdc-26
scalar
the calculated # RDC  This is the 26th of these quantities
nh.rdc-27
scalar
the calculated # RDC  This is the 27th of these quantities
nh.rdc-28
scalar
the calculated # RDC  This is the 28th of these quantities
nh.rdc-29
scalar
the calculated # RDC  This is the 29th of these quantities
nh.rdc-30
scalar
the calculated # RDC  This is the 30th of these quantities
nh.rdc-31
scalar
the calculated # RDC  This is the 31th of these quantities
nh.rdc-32
scalar
the calculated # RDC  This is the 32th of these quantities
nh.rdc-33
scalar
the calculated # RDC  This is the 33th of these quantities
nh.rdc-34
scalar
the calculated # RDC  This is the 34th of these quantities
nh.rdc-35
scalar
the calculated # RDC  This is the 35th of these quantities
nh.rdc-36
scalar
the calculated # RDC  This is the 36th of these quantities
nh.rdc-37
scalar
the calculated # RDC  This is the 37th of these quantities
nh.rdc-38
scalar
the calculated # RDC  This is the 38th of these quantities
nh.rdc-39
scalar
the calculated # RDC  This is the 39th of these quantities
nh.rdc-40
scalar
the calculated # RDC  This is the 40th of these quantities
nh.rdc-41
scalar
the calculated # RDC  This is the 41th of these quantities
nh.rdc-42
scalar
the calculated # RDC  This is the 42th of these quantities
nh.rdc-43
scalar
the calculated # RDC  This is the 43th of these quantities
nh.rdc-44
scalar
the calculated # RDC  This is the 44th of these quantities
nh.rdc-45
scalar
the calculated # RDC  This is the 45th of these quantities
nh.rdc-46
scalar
the calculated # RDC  This is the 46th of these quantities
nh.rdc-47
scalar
the calculated # RDC  This is the 47th of these quantities
nh.rdc-48
scalar
the calculated # RDC  This is the 48th of these quantities
nh.rdc-49
scalar
the calculated # RDC  This is the 49th of these quantities
nh.rdc-50
scalar
the calculated # RDC  This is the 50th of these quantities
nh.rdc-51
scalar
the calculated # RDC  This is the 51th of these quantities
nh.rdc-52
scalar
the calculated # RDC  This is the 52th of these quantities
nh.rdc-53
scalar
the calculated # RDC  This is the 53th of these quantities
nh.rdc-54
scalar
the calculated # RDC  This is the 54th of these quantities
nh.rdc-55
scalar
the calculated # RDC  This is the 55th of these quantities
nh.rdc-56
scalar
the calculated # RDC  This is the 56th of these quantities
nh.exp-0
scalar
the experimental # RDC  This is the 0th of these quantities
nh.exp-1
scalar
the experimental # RDC  This is the 1th of these quantities
nh.exp-2
scalar
the experimental # RDC  This is the 2th of these quantities
nh.exp-3
scalar
the experimental # RDC  This is the 3th of these quantities
nh.exp-4
scalar
the experimental # RDC  This is the 4th of these quantities
nh.exp-5
scalar
the experimental # RDC  This is the 5th of these quantities
nh.exp-6
scalar
the experimental # RDC  This is the 6th of these quantities
nh.exp-7
scalar
the experimental # RDC  This is the 7th of these quantities
nh.exp-8
scalar
the experimental # RDC  This is the 8th of these quantities
nh.exp-9
scalar
the experimental # RDC  This is the 9th of these quantities
nh.exp-10
scalar
the experimental # RDC  This is the 10th of these quantities
nh.exp-11
scalar
the experimental # RDC  This is the 11th of these quantities
nh.exp-12
scalar
the experimental # RDC  This is the 12th of these quantities
nh.exp-13
scalar
the experimental # RDC  This is the 13th of these quantities
nh.exp-14
scalar
the experimental # RDC  This is the 14th of these quantities
nh.exp-15
scalar
the experimental # RDC  This is the 15th of these quantities
nh.exp-16
scalar
the experimental # RDC  This is the 16th of these quantities
nh.exp-17
scalar
the experimental # RDC  This is the 17th of these quantities
nh.exp-18
scalar
the experimental # RDC  This is the 18th of these quantities
nh.exp-19
scalar
the experimental # RDC  This is the 19th of these quantities
nh.exp-20
scalar
the experimental # RDC  This is the 20th of these quantities
nh.exp-21
scalar
the experimental # RDC  This is the 21th of these quantities
nh.exp-22
scalar
the experimental # RDC  This is the 22th of these quantities
nh.exp-23
scalar
the experimental # RDC  This is the 23th of these quantities
nh.exp-24
scalar
the experimental # RDC  This is the 24th of these quantities
nh.exp-25
scalar
the experimental # RDC  This is the 25th of these quantities
nh.exp-26
scalar
the experimental # RDC  This is the 26th of these quantities
nh.exp-27
scalar
the experimental # RDC  This is the 27th of these quantities
nh.exp-28
scalar
the experimental # RDC  This is the 28th of these quantities
nh.exp-29
scalar
the experimental # RDC  This is the 29th of these quantities
nh.exp-30
scalar
the experimental # RDC  This is the 30th of these quantities
nh.exp-31
scalar
the experimental # RDC  This is the 31th of these quantities
nh.exp-32
scalar
the experimental # RDC  This is the 32th of these quantities
nh.exp-33
scalar
the experimental # RDC  This is the 33th of these quantities
nh.exp-34
scalar
the experimental # RDC  This is the 34th of these quantities
nh.exp-35
scalar
the experimental # RDC  This is the 35th of these quantities
nh.exp-36
scalar
the experimental # RDC  This is the 36th of these quantities
nh.exp-37
scalar
the experimental # RDC  This is the 37th of these quantities
nh.exp-38
scalar
the experimental # RDC  This is the 38th of these quantities
nh.exp-39
scalar
the experimental # RDC  This is the 39th of these quantities
nh.exp-40
scalar
the experimental # RDC  This is the 40th of these quantities
nh.exp-41
scalar
the experimental # RDC  This is the 41th of these quantities
nh.exp-42
scalar
the experimental # RDC  This is the 42th of these quantities
nh.exp-43
scalar
the experimental # RDC  This is the 43th of these quantities
nh.exp-44
scalar
the experimental # RDC  This is the 44th of these quantities
nh.exp-45
scalar
the experimental # RDC  This is the 45th of these quantities
nh.exp-46
scalar
the experimental # RDC  This is the 46th of these quantities
nh.exp-47
scalar
the experimental # RDC  This is the 47th of these quantities
nh.exp-48
scalar
the experimental # RDC  This is the 48th of these quantities
nh.exp-49
scalar
the experimental # RDC  This is the 49th of these quantities
nh.exp-50
scalar
the experimental # RDC  This is the 50th of these quantities
nh.exp-51
scalar
the experimental # RDC  This is the 51th of these quantities
nh.exp-52
scalar
the experimental # RDC  This is the 52th of these quantities
nh.exp-53
scalar
the experimental # RDC  This is the 53th of these quantities
nh.exp-54
scalar
the experimental # RDC  This is the 54th of these quantities
nh.exp-55
scalar
the experimental # RDC  This is the 55th of these quantities
nh.exp-56
scalar
the experimental # RDC  This is the 56th of these quantities
GYROM Add the product of the gyromagnetic constants for the bond=-72.5388
SCALE Add the scaling factor to take into account concentration and other effects=0.00092

ATOMS1the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-3the N atom in residue 3. Click here for more information. ,@HN-3the HN atom in residue 3. Click here for more information.  COUPLING1Add an experimental value for each coupling (needed by SVD and useful for STATS)=-1.1227249498642777
ATOMS2the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-5the N atom in residue 5. Click here for more information. ,@HN-5the HN atom in residue 5. Click here for more information.  COUPLING2Add an experimental value for each coupling (needed by SVD and useful for STATS)=-5.397300609318336
ATOMS3the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-6the N atom in residue 6. Click here for more information. ,@HN-6the HN atom in residue 6. Click here for more information.  COUPLING3Add an experimental value for each coupling (needed by SVD and useful for STATS)=-22.649914189103583
ATOMS4the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-7the N atom in residue 7. Click here for more information. ,@HN-7the HN atom in residue 7. Click here for more information.  COUPLING4Add an experimental value for each coupling (needed by SVD and useful for STATS)=10.041123247394353
ATOMS5the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-8the N atom in residue 8. Click here for more information. ,@HN-8the HN atom in residue 8. Click here for more information.  COUPLING5Add an experimental value for each coupling (needed by SVD and useful for STATS)=-12.168791680349386
ATOMS6the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-9the N atom in residue 9. Click here for more information. ,@HN-9the HN atom in residue 9. Click here for more information.  COUPLING6Add an experimental value for each coupling (needed by SVD and useful for STATS)=-21.689001129016106
ATOMS7the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-10the N atom in residue 10. Click here for more information. ,@HN-10the HN atom in residue 10. Click here for more information.  COUPLING7Add an experimental value for each coupling (needed by SVD and useful for STATS)=16.12679802188177
ATOMS8the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-12the N atom in residue 12. Click here for more information. ,@HN-12the HN atom in residue 12. Click here for more information.  COUPLING8Add an experimental value for each coupling (needed by SVD and useful for STATS)=-4.502569663069153
ATOMS9the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-13the N atom in residue 13. Click here for more information. ,@HN-13the HN atom in residue 13. Click here for more information.  COUPLING9Add an experimental value for each coupling (needed by SVD and useful for STATS)=-30.421748658534852
ATOMS10the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-14the N atom in residue 14. Click here for more information. ,@HN-14the HN atom in residue 14. Click here for more information.  COUPLING10Add an experimental value for each coupling (needed by SVD and useful for STATS)=6.689841293564314
ATOMS11the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-15the N atom in residue 15. Click here for more information. ,@HN-15the HN atom in residue 15. Click here for more information.  COUPLING11Add an experimental value for each coupling (needed by SVD and useful for STATS)=29.57665440521305
ATOMS12the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-17the N atom in residue 17. Click here for more information. ,@HN-17the HN atom in residue 17. Click here for more information.  COUPLING12Add an experimental value for each coupling (needed by SVD and useful for STATS)=7.809519763826756
ATOMS13the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-19the N atom in residue 19. Click here for more information. ,@HN-19the HN atom in residue 19. Click here for more information.  COUPLING13Add an experimental value for each coupling (needed by SVD and useful for STATS)=29.677068196977416
ATOMS14the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-20the N atom in residue 20. Click here for more information. ,@HN-20the HN atom in residue 20. Click here for more information.  COUPLING14Add an experimental value for each coupling (needed by SVD and useful for STATS)=20.908961086008276
ATOMS15the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-21the N atom in residue 21. Click here for more information. ,@HN-21the HN atom in residue 21. Click here for more information.  COUPLING15Add an experimental value for each coupling (needed by SVD and useful for STATS)=4.025411533428269
ATOMS16the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-22the N atom in residue 22. Click here for more information. ,@HN-22the HN atom in residue 22. Click here for more information.  COUPLING16Add an experimental value for each coupling (needed by SVD and useful for STATS)=4.574668729088444
ATOMS17the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-23the N atom in residue 23. Click here for more information. ,@HN-23the HN atom in residue 23. Click here for more information.  COUPLING17Add an experimental value for each coupling (needed by SVD and useful for STATS)=-2.866836566803613
ATOMS18the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-24the N atom in residue 24. Click here for more information. ,@HN-24the HN atom in residue 24. Click here for more information.  COUPLING18Add an experimental value for each coupling (needed by SVD and useful for STATS)=12.94902599200941
ATOMS19the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-25the N atom in residue 25. Click here for more information. ,@HN-25the HN atom in residue 25. Click here for more information.  COUPLING19Add an experimental value for each coupling (needed by SVD and useful for STATS)=6.167521297456915
ATOMS20the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-26the N atom in residue 26. Click here for more information. ,@HN-26the HN atom in residue 26. Click here for more information.  COUPLING20Add an experimental value for each coupling (needed by SVD and useful for STATS)=24.25124642767878
ATOMS21the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-28the N atom in residue 28. Click here for more information. ,@HN-28the HN atom in residue 28. Click here for more information.  COUPLING21Add an experimental value for each coupling (needed by SVD and useful for STATS)=-28.119191181667702
ATOMS22the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-30the N atom in residue 30. Click here for more information. ,@HN-30the HN atom in residue 30. Click here for more information.  COUPLING22Add an experimental value for each coupling (needed by SVD and useful for STATS)=21.210774493520148
ATOMS23the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-33the N atom in residue 33. Click here for more information. ,@HN-33the HN atom in residue 33. Click here for more information.  COUPLING23Add an experimental value for each coupling (needed by SVD and useful for STATS)=16.215705120179337
ATOMS24the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-34the N atom in residue 34. Click here for more information. ,@HN-34the HN atom in residue 34. Click here for more information.  COUPLING24Add an experimental value for each coupling (needed by SVD and useful for STATS)=-4.330963980475644
ATOMS25the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-35the N atom in residue 35. Click here for more information. ,@HN-35the HN atom in residue 35. Click here for more information.  COUPLING25Add an experimental value for each coupling (needed by SVD and useful for STATS)=-2.9350455706571665
ATOMS26the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-36the N atom in residue 36. Click here for more information. ,@HN-36the HN atom in residue 36. Click here for more information.  COUPLING26Add an experimental value for each coupling (needed by SVD and useful for STATS)=3.1774014507991524
ATOMS27the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-37the N atom in residue 37. Click here for more information. ,@HN-37the HN atom in residue 37. Click here for more information.  COUPLING27Add an experimental value for each coupling (needed by SVD and useful for STATS)=17.452310542339546
ATOMS28the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-38the N atom in residue 38. Click here for more information. ,@HN-38the HN atom in residue 38. Click here for more information.  COUPLING28Add an experimental value for each coupling (needed by SVD and useful for STATS)=22.02411101422149
ATOMS29the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-39the N atom in residue 39. Click here for more information. ,@HN-39the HN atom in residue 39. Click here for more information.  COUPLING29Add an experimental value for each coupling (needed by SVD and useful for STATS)=21.141864177838215
ATOMS30the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-40the N atom in residue 40. Click here for more information. ,@HN-40the HN atom in residue 40. Click here for more information.  COUPLING30Add an experimental value for each coupling (needed by SVD and useful for STATS)=26.905025573832972
ATOMS31the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-41the N atom in residue 41. Click here for more information. ,@HN-41the HN atom in residue 41. Click here for more information.  COUPLING31Add an experimental value for each coupling (needed by SVD and useful for STATS)=18.486929488042733
ATOMS32the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-42the N atom in residue 42. Click here for more information. ,@HN-42the HN atom in residue 42. Click here for more information.  COUPLING32Add an experimental value for each coupling (needed by SVD and useful for STATS)=10.311768566205501
ATOMS33the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-43the N atom in residue 43. Click here for more information. ,@HN-43the HN atom in residue 43. Click here for more information.  COUPLING33Add an experimental value for each coupling (needed by SVD and useful for STATS)=39.66349710915529
ATOMS34the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-44the N atom in residue 44. Click here for more information. ,@HN-44the HN atom in residue 44. Click here for more information.  COUPLING34Add an experimental value for each coupling (needed by SVD and useful for STATS)=17.327995648578508
ATOMS35the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-45the N atom in residue 45. Click here for more information. ,@HN-45the HN atom in residue 45. Click here for more information.  COUPLING35Add an experimental value for each coupling (needed by SVD and useful for STATS)=14.330132488774325
ATOMS36the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-46the N atom in residue 46. Click here for more information. ,@HN-46the HN atom in residue 46. Click here for more information.  COUPLING36Add an experimental value for each coupling (needed by SVD and useful for STATS)=-6.3371656040053495
ATOMS37the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-48the N atom in residue 48. Click here for more information. ,@HN-48the HN atom in residue 48. Click here for more information.  COUPLING37Add an experimental value for each coupling (needed by SVD and useful for STATS)=-6.6680843294143415
ATOMS38the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-49the N atom in residue 49. Click here for more information. ,@HN-49the HN atom in residue 49. Click here for more information.  COUPLING38Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.4997837632163282
ATOMS39the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-50the N atom in residue 50. Click here for more information. ,@HN-50the HN atom in residue 50. Click here for more information.  COUPLING39Add an experimental value for each coupling (needed by SVD and useful for STATS)=12.367223263940105
ATOMS40the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-52the N atom in residue 52. Click here for more information. ,@HN-52the HN atom in residue 52. Click here for more information.  COUPLING40Add an experimental value for each coupling (needed by SVD and useful for STATS)=-13.982809822853596
ATOMS41the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-53the N atom in residue 53. Click here for more information. ,@HN-53the HN atom in residue 53. Click here for more information.  COUPLING41Add an experimental value for each coupling (needed by SVD and useful for STATS)=-6.049387479915822
ATOMS42the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-54the N atom in residue 54. Click here for more information. ,@HN-54the HN atom in residue 54. Click here for more information.  COUPLING42Add an experimental value for each coupling (needed by SVD and useful for STATS)=3.62582698451115
ATOMS43the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-55the N atom in residue 55. Click here for more information. ,@HN-55the HN atom in residue 55. Click here for more information.  COUPLING43Add an experimental value for each coupling (needed by SVD and useful for STATS)=-35.59190872954787
ATOMS44the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-56the N atom in residue 56. Click here for more information. ,@HN-56the HN atom in residue 56. Click here for more information.  COUPLING44Add an experimental value for each coupling (needed by SVD and useful for STATS)=-16.086276221629305
ATOMS45the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-57the N atom in residue 57. Click here for more information. ,@HN-57the HN atom in residue 57. Click here for more information.  COUPLING45Add an experimental value for each coupling (needed by SVD and useful for STATS)=7.411320286199043
ATOMS46the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-59the N atom in residue 59. Click here for more information. ,@HN-59the HN atom in residue 59. Click here for more information.  COUPLING46Add an experimental value for each coupling (needed by SVD and useful for STATS)=-31.7719894404363
ATOMS47the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-60the N atom in residue 60. Click here for more information. ,@HN-60the HN atom in residue 60. Click here for more information.  COUPLING47Add an experimental value for each coupling (needed by SVD and useful for STATS)=-3.2506534201856994
ATOMS48the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-63the N atom in residue 63. Click here for more information. ,@HN-63the HN atom in residue 63. Click here for more information.  COUPLING48Add an experimental value for each coupling (needed by SVD and useful for STATS)=-30.525235783519747
ATOMS49the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-64the N atom in residue 64. Click here for more information. ,@HN-64the HN atom in residue 64. Click here for more information.  COUPLING49Add an experimental value for each coupling (needed by SVD and useful for STATS)=-6.337186688568181
ATOMS50the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-65the N atom in residue 65. Click here for more information. ,@HN-65the HN atom in residue 65. Click here for more information.  COUPLING50Add an experimental value for each coupling (needed by SVD and useful for STATS)=-9.475838010494044
ATOMS51the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-66the N atom in residue 66. Click here for more information. ,@HN-66the HN atom in residue 66. Click here for more information.  COUPLING51Add an experimental value for each coupling (needed by SVD and useful for STATS)=-38.49816216230647
ATOMS52the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-67the N atom in residue 67. Click here for more information. ,@HN-67the HN atom in residue 67. Click here for more information.  COUPLING52Add an experimental value for each coupling (needed by SVD and useful for STATS)=-18.165664901964192
ATOMS53the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-68the N atom in residue 68. Click here for more information. ,@HN-68the HN atom in residue 68. Click here for more information.  COUPLING53Add an experimental value for each coupling (needed by SVD and useful for STATS)=-2.8449087168592087
ATOMS54the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-69the N atom in residue 69. Click here for more information. ,@HN-69the HN atom in residue 69. Click here for more information.  COUPLING54Add an experimental value for each coupling (needed by SVD and useful for STATS)=-28.080691057160948
ATOMS55the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-70the N atom in residue 70. Click here for more information. ,@HN-70the HN atom in residue 70. Click here for more information.  COUPLING55Add an experimental value for each coupling (needed by SVD and useful for STATS)=-31.504591771163177
ATOMS56the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-71the N atom in residue 71. Click here for more information. ,@HN-71the HN atom in residue 71. Click here for more information.  COUPLING56Add an experimental value for each coupling (needed by SVD and useful for STATS)=5.405371840115549
ATOMS57the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-72the N atom in residue 72. Click here for more information. ,@HN-72the HN atom in residue 72. Click here for more information.  COUPLING57Add an experimental value for each coupling (needed by SVD and useful for STATS)=5.7172825774923695

... RDC
RDCCalculates the (Residual) Dipolar Coupling between two atoms. This action uses the defaults shown here. More details ...
NOPBC ignore the periodic boundary conditions when calculating distances
LABELa label for the action so that its output can be referenced in the input to other actions=nh
GYROM Add the product of the gyromagnetic constants for the bond=-72.5388
SCALE Add the scaling factor to take into account concentration and other effects=0.00092

ATOMS1the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-3the N atom in residue 3. Click here for more information. ,@HN-3the HN atom in residue 3. Click here for more information.  COUPLING1Add an experimental value for each coupling (needed by SVD and useful for STATS)=-1.1227249498642777
ATOMS2the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-5the N atom in residue 5. Click here for more information. ,@HN-5the HN atom in residue 5. Click here for more information.  COUPLING2Add an experimental value for each coupling (needed by SVD and useful for STATS)=-5.397300609318336
ATOMS3the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-6the N atom in residue 6. Click here for more information. ,@HN-6the HN atom in residue 6. Click here for more information.  COUPLING3Add an experimental value for each coupling (needed by SVD and useful for STATS)=-22.649914189103583
ATOMS4the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-7the N atom in residue 7. Click here for more information. ,@HN-7the HN atom in residue 7. Click here for more information.  COUPLING4Add an experimental value for each coupling (needed by SVD and useful for STATS)=10.041123247394353
ATOMS5the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-8the N atom in residue 8. Click here for more information. ,@HN-8the HN atom in residue 8. Click here for more information.  COUPLING5Add an experimental value for each coupling (needed by SVD and useful for STATS)=-12.168791680349386
ATOMS6the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-9the N atom in residue 9. Click here for more information. ,@HN-9the HN atom in residue 9. Click here for more information.  COUPLING6Add an experimental value for each coupling (needed by SVD and useful for STATS)=-21.689001129016106
ATOMS7the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-10the N atom in residue 10. Click here for more information. ,@HN-10the HN atom in residue 10. Click here for more information.  COUPLING7Add an experimental value for each coupling (needed by SVD and useful for STATS)=16.12679802188177
ATOMS8the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-12the N atom in residue 12. Click here for more information. ,@HN-12the HN atom in residue 12. Click here for more information.  COUPLING8Add an experimental value for each coupling (needed by SVD and useful for STATS)=-4.502569663069153
ATOMS9the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-13the N atom in residue 13. Click here for more information. ,@HN-13the HN atom in residue 13. Click here for more information.  COUPLING9Add an experimental value for each coupling (needed by SVD and useful for STATS)=-30.421748658534852
ATOMS10the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-14the N atom in residue 14. Click here for more information. ,@HN-14the HN atom in residue 14. Click here for more information.  COUPLING10Add an experimental value for each coupling (needed by SVD and useful for STATS)=6.689841293564314
ATOMS11the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-15the N atom in residue 15. Click here for more information. ,@HN-15the HN atom in residue 15. Click here for more information.  COUPLING11Add an experimental value for each coupling (needed by SVD and useful for STATS)=29.57665440521305
ATOMS12the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-17the N atom in residue 17. Click here for more information. ,@HN-17the HN atom in residue 17. Click here for more information.  COUPLING12Add an experimental value for each coupling (needed by SVD and useful for STATS)=7.809519763826756
ATOMS13the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-19the N atom in residue 19. Click here for more information. ,@HN-19the HN atom in residue 19. Click here for more information.  COUPLING13Add an experimental value for each coupling (needed by SVD and useful for STATS)=29.677068196977416
ATOMS14the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-20the N atom in residue 20. Click here for more information. ,@HN-20the HN atom in residue 20. Click here for more information.  COUPLING14Add an experimental value for each coupling (needed by SVD and useful for STATS)=20.908961086008276
ATOMS15the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-21the N atom in residue 21. Click here for more information. ,@HN-21the HN atom in residue 21. Click here for more information.  COUPLING15Add an experimental value for each coupling (needed by SVD and useful for STATS)=4.025411533428269
ATOMS16the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-22the N atom in residue 22. Click here for more information. ,@HN-22the HN atom in residue 22. Click here for more information.  COUPLING16Add an experimental value for each coupling (needed by SVD and useful for STATS)=4.574668729088444
ATOMS17the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-23the N atom in residue 23. Click here for more information. ,@HN-23the HN atom in residue 23. Click here for more information.  COUPLING17Add an experimental value for each coupling (needed by SVD and useful for STATS)=-2.866836566803613
ATOMS18the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-24the N atom in residue 24. Click here for more information. ,@HN-24the HN atom in residue 24. Click here for more information.  COUPLING18Add an experimental value for each coupling (needed by SVD and useful for STATS)=12.94902599200941
ATOMS19the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-25the N atom in residue 25. Click here for more information. ,@HN-25the HN atom in residue 25. Click here for more information.  COUPLING19Add an experimental value for each coupling (needed by SVD and useful for STATS)=6.167521297456915
ATOMS20the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-26the N atom in residue 26. Click here for more information. ,@HN-26the HN atom in residue 26. Click here for more information.  COUPLING20Add an experimental value for each coupling (needed by SVD and useful for STATS)=24.25124642767878
ATOMS21the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-28the N atom in residue 28. Click here for more information. ,@HN-28the HN atom in residue 28. Click here for more information.  COUPLING21Add an experimental value for each coupling (needed by SVD and useful for STATS)=-28.119191181667702
ATOMS22the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-30the N atom in residue 30. Click here for more information. ,@HN-30the HN atom in residue 30. Click here for more information.  COUPLING22Add an experimental value for each coupling (needed by SVD and useful for STATS)=21.210774493520148
ATOMS23the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-33the N atom in residue 33. Click here for more information. ,@HN-33the HN atom in residue 33. Click here for more information.  COUPLING23Add an experimental value for each coupling (needed by SVD and useful for STATS)=16.215705120179337
ATOMS24the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-34the N atom in residue 34. Click here for more information. ,@HN-34the HN atom in residue 34. Click here for more information.  COUPLING24Add an experimental value for each coupling (needed by SVD and useful for STATS)=-4.330963980475644
ATOMS25the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-35the N atom in residue 35. Click here for more information. ,@HN-35the HN atom in residue 35. Click here for more information.  COUPLING25Add an experimental value for each coupling (needed by SVD and useful for STATS)=-2.9350455706571665
ATOMS26the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-36the N atom in residue 36. Click here for more information. ,@HN-36the HN atom in residue 36. Click here for more information.  COUPLING26Add an experimental value for each coupling (needed by SVD and useful for STATS)=3.1774014507991524
ATOMS27the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-37the N atom in residue 37. Click here for more information. ,@HN-37the HN atom in residue 37. Click here for more information.  COUPLING27Add an experimental value for each coupling (needed by SVD and useful for STATS)=17.452310542339546
ATOMS28the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-38the N atom in residue 38. Click here for more information. ,@HN-38the HN atom in residue 38. Click here for more information.  COUPLING28Add an experimental value for each coupling (needed by SVD and useful for STATS)=22.02411101422149
ATOMS29the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-39the N atom in residue 39. Click here for more information. ,@HN-39the HN atom in residue 39. Click here for more information.  COUPLING29Add an experimental value for each coupling (needed by SVD and useful for STATS)=21.141864177838215
ATOMS30the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-40the N atom in residue 40. Click here for more information. ,@HN-40the HN atom in residue 40. Click here for more information.  COUPLING30Add an experimental value for each coupling (needed by SVD and useful for STATS)=26.905025573832972
ATOMS31the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-41the N atom in residue 41. Click here for more information. ,@HN-41the HN atom in residue 41. Click here for more information.  COUPLING31Add an experimental value for each coupling (needed by SVD and useful for STATS)=18.486929488042733
ATOMS32the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-42the N atom in residue 42. Click here for more information. ,@HN-42the HN atom in residue 42. Click here for more information.  COUPLING32Add an experimental value for each coupling (needed by SVD and useful for STATS)=10.311768566205501
ATOMS33the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-43the N atom in residue 43. Click here for more information. ,@HN-43the HN atom in residue 43. Click here for more information.  COUPLING33Add an experimental value for each coupling (needed by SVD and useful for STATS)=39.66349710915529
ATOMS34the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-44the N atom in residue 44. Click here for more information. ,@HN-44the HN atom in residue 44. Click here for more information.  COUPLING34Add an experimental value for each coupling (needed by SVD and useful for STATS)=17.327995648578508
ATOMS35the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-45the N atom in residue 45. Click here for more information. ,@HN-45the HN atom in residue 45. Click here for more information.  COUPLING35Add an experimental value for each coupling (needed by SVD and useful for STATS)=14.330132488774325
ATOMS36the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-46the N atom in residue 46. Click here for more information. ,@HN-46the HN atom in residue 46. Click here for more information.  COUPLING36Add an experimental value for each coupling (needed by SVD and useful for STATS)=-6.3371656040053495
ATOMS37the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-48the N atom in residue 48. Click here for more information. ,@HN-48the HN atom in residue 48. Click here for more information.  COUPLING37Add an experimental value for each coupling (needed by SVD and useful for STATS)=-6.6680843294143415
ATOMS38the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-49the N atom in residue 49. Click here for more information. ,@HN-49the HN atom in residue 49. Click here for more information.  COUPLING38Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.4997837632163282
ATOMS39the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-50the N atom in residue 50. Click here for more information. ,@HN-50the HN atom in residue 50. Click here for more information.  COUPLING39Add an experimental value for each coupling (needed by SVD and useful for STATS)=12.367223263940105
ATOMS40the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-52the N atom in residue 52. Click here for more information. ,@HN-52the HN atom in residue 52. Click here for more information.  COUPLING40Add an experimental value for each coupling (needed by SVD and useful for STATS)=-13.982809822853596
ATOMS41the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-53the N atom in residue 53. Click here for more information. ,@HN-53the HN atom in residue 53. Click here for more information.  COUPLING41Add an experimental value for each coupling (needed by SVD and useful for STATS)=-6.049387479915822
ATOMS42the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-54the N atom in residue 54. Click here for more information. ,@HN-54the HN atom in residue 54. Click here for more information.  COUPLING42Add an experimental value for each coupling (needed by SVD and useful for STATS)=3.62582698451115
ATOMS43the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-55the N atom in residue 55. Click here for more information. ,@HN-55the HN atom in residue 55. Click here for more information.  COUPLING43Add an experimental value for each coupling (needed by SVD and useful for STATS)=-35.59190872954787
ATOMS44the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-56the N atom in residue 56. Click here for more information. ,@HN-56the HN atom in residue 56. Click here for more information.  COUPLING44Add an experimental value for each coupling (needed by SVD and useful for STATS)=-16.086276221629305
ATOMS45the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-57the N atom in residue 57. Click here for more information. ,@HN-57the HN atom in residue 57. Click here for more information.  COUPLING45Add an experimental value for each coupling (needed by SVD and useful for STATS)=7.411320286199043
ATOMS46the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-59the N atom in residue 59. Click here for more information. ,@HN-59the HN atom in residue 59. Click here for more information.  COUPLING46Add an experimental value for each coupling (needed by SVD and useful for STATS)=-31.7719894404363
ATOMS47the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-60the N atom in residue 60. Click here for more information. ,@HN-60the HN atom in residue 60. Click here for more information.  COUPLING47Add an experimental value for each coupling (needed by SVD and useful for STATS)=-3.2506534201856994
ATOMS48the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-63the N atom in residue 63. Click here for more information. ,@HN-63the HN atom in residue 63. Click here for more information.  COUPLING48Add an experimental value for each coupling (needed by SVD and useful for STATS)=-30.525235783519747
ATOMS49the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-64the N atom in residue 64. Click here for more information. ,@HN-64the HN atom in residue 64. Click here for more information.  COUPLING49Add an experimental value for each coupling (needed by SVD and useful for STATS)=-6.337186688568181
ATOMS50the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-65the N atom in residue 65. Click here for more information. ,@HN-65the HN atom in residue 65. Click here for more information.  COUPLING50Add an experimental value for each coupling (needed by SVD and useful for STATS)=-9.475838010494044
ATOMS51the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-66the N atom in residue 66. Click here for more information. ,@HN-66the HN atom in residue 66. Click here for more information.  COUPLING51Add an experimental value for each coupling (needed by SVD and useful for STATS)=-38.49816216230647
ATOMS52the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-67the N atom in residue 67. Click here for more information. ,@HN-67the HN atom in residue 67. Click here for more information.  COUPLING52Add an experimental value for each coupling (needed by SVD and useful for STATS)=-18.165664901964192
ATOMS53the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-68the N atom in residue 68. Click here for more information. ,@HN-68the HN atom in residue 68. Click here for more information.  COUPLING53Add an experimental value for each coupling (needed by SVD and useful for STATS)=-2.8449087168592087
ATOMS54the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-69the N atom in residue 69. Click here for more information. ,@HN-69the HN atom in residue 69. Click here for more information.  COUPLING54Add an experimental value for each coupling (needed by SVD and useful for STATS)=-28.080691057160948
ATOMS55the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-70the N atom in residue 70. Click here for more information. ,@HN-70the HN atom in residue 70. Click here for more information.  COUPLING55Add an experimental value for each coupling (needed by SVD and useful for STATS)=-31.504591771163177
ATOMS56the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-71the N atom in residue 71. Click here for more information. ,@HN-71the HN atom in residue 71. Click here for more information.  COUPLING56Add an experimental value for each coupling (needed by SVD and useful for STATS)=5.405371840115549
ATOMS57the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-72the N atom in residue 72. Click here for more information. ,@HN-72the HN atom in residue 72. Click here for more information.  COUPLING57Add an experimental value for each coupling (needed by SVD and useful for STATS)=5.7172825774923695

 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.
... RDC


# Metainference directive

METAINFERENCECalculates the Metainference energy for a set of experimental data. More details ...
LABELa label for the action so that its output can be referenced in the input to other actions=mirdcThe METAINFERENCE action with label mirdc calculates the following quantities:
 Quantity   
 Type   
 Description  
mirdc.bias
scalar
the instantaneous value of the bias potential
mirdc.neff
scalar
effective number of replicas
mirdc.scale
scalar
scale parameter
mirdc.acceptScale
scalar
MC acceptance for scale value
mirdc.acceptSigma
scalar
MC acceptance for sigma values
mirdc.sigmaMean-0
scalar
uncertainty in the mean estimate  This is the 0th of these quantities
mirdc.sigma-0
scalar
uncertainty parameter  This is the 0th of these quantities
mirdc.sigmaMean-1
scalar
uncertainty in the mean estimate  This is the 1th of these quantities
mirdc.sigma-1
scalar
uncertainty parameter  This is the 1th of these quantities
mirdc.sigmaMean-2
scalar
uncertainty in the mean estimate  This is the 2th of these quantities
mirdc.sigma-2
scalar
uncertainty parameter  This is the 2th of these quantities
mirdc.sigmaMean-3
scalar
uncertainty in the mean estimate  This is the 3th of these quantities
mirdc.sigma-3
scalar
uncertainty parameter  This is the 3th of these quantities
mirdc.sigmaMean-4
scalar
uncertainty in the mean estimate  This is the 4th of these quantities
mirdc.sigma-4
scalar
uncertainty parameter  This is the 4th of these quantities
mirdc.sigmaMean-5
scalar
uncertainty in the mean estimate  This is the 5th of these quantities
mirdc.sigma-5
scalar
uncertainty parameter  This is the 5th of these quantities
mirdc.sigmaMean-6
scalar
uncertainty in the mean estimate  This is the 6th of these quantities
mirdc.sigma-6
scalar
uncertainty parameter  This is the 6th of these quantities
mirdc.sigmaMean-7
scalar
uncertainty in the mean estimate  This is the 7th of these quantities
mirdc.sigma-7
scalar
uncertainty parameter  This is the 7th of these quantities
mirdc.sigmaMean-8
scalar
uncertainty in the mean estimate  This is the 8th of these quantities
mirdc.sigma-8
scalar
uncertainty parameter  This is the 8th of these quantities
mirdc.sigmaMean-9
scalar
uncertainty in the mean estimate  This is the 9th of these quantities
mirdc.sigma-9
scalar
uncertainty parameter  This is the 9th of these quantities
mirdc.sigmaMean-10
scalar
uncertainty in the mean estimate  This is the 10th of these quantities
mirdc.sigma-10
scalar
uncertainty parameter  This is the 10th of these quantities
mirdc.sigmaMean-11
scalar
uncertainty in the mean estimate  This is the 11th of these quantities
mirdc.sigma-11
scalar
uncertainty parameter  This is the 11th of these quantities
mirdc.sigmaMean-12
scalar
uncertainty in the mean estimate  This is the 12th of these quantities
mirdc.sigma-12
scalar
uncertainty parameter  This is the 12th of these quantities
mirdc.sigmaMean-13
scalar
uncertainty in the mean estimate  This is the 13th of these quantities
mirdc.sigma-13
scalar
uncertainty parameter  This is the 13th of these quantities
mirdc.sigmaMean-14
scalar
uncertainty in the mean estimate  This is the 14th of these quantities
mirdc.sigma-14
scalar
uncertainty parameter  This is the 14th of these quantities
mirdc.sigmaMean-15
scalar
uncertainty in the mean estimate  This is the 15th of these quantities
mirdc.sigma-15
scalar
uncertainty parameter  This is the 15th of these quantities
mirdc.sigmaMean-16
scalar
uncertainty in the mean estimate  This is the 16th of these quantities
mirdc.sigma-16
scalar
uncertainty parameter  This is the 16th of these quantities
mirdc.sigmaMean-17
scalar
uncertainty in the mean estimate  This is the 17th of these quantities
mirdc.sigma-17
scalar
uncertainty parameter  This is the 17th of these quantities
mirdc.sigmaMean-18
scalar
uncertainty in the mean estimate  This is the 18th of these quantities
mirdc.sigma-18
scalar
uncertainty parameter  This is the 18th of these quantities
mirdc.sigmaMean-19
scalar
uncertainty in the mean estimate  This is the 19th of these quantities
mirdc.sigma-19
scalar
uncertainty parameter  This is the 19th of these quantities
mirdc.sigmaMean-20
scalar
uncertainty in the mean estimate  This is the 20th of these quantities
mirdc.sigma-20
scalar
uncertainty parameter  This is the 20th of these quantities
mirdc.sigmaMean-21
scalar
uncertainty in the mean estimate  This is the 21th of these quantities
mirdc.sigma-21
scalar
uncertainty parameter  This is the 21th of these quantities
mirdc.sigmaMean-22
scalar
uncertainty in the mean estimate  This is the 22th of these quantities
mirdc.sigma-22
scalar
uncertainty parameter  This is the 22th of these quantities
mirdc.sigmaMean-23
scalar
uncertainty in the mean estimate  This is the 23th of these quantities
mirdc.sigma-23
scalar
uncertainty parameter  This is the 23th of these quantities
mirdc.sigmaMean-24
scalar
uncertainty in the mean estimate  This is the 24th of these quantities
mirdc.sigma-24
scalar
uncertainty parameter  This is the 24th of these quantities
mirdc.sigmaMean-25
scalar
uncertainty in the mean estimate  This is the 25th of these quantities
mirdc.sigma-25
scalar
uncertainty parameter  This is the 25th of these quantities
mirdc.sigmaMean-26
scalar
uncertainty in the mean estimate  This is the 26th of these quantities
mirdc.sigma-26
scalar
uncertainty parameter  This is the 26th of these quantities
mirdc.sigmaMean-27
scalar
uncertainty in the mean estimate  This is the 27th of these quantities
mirdc.sigma-27
scalar
uncertainty parameter  This is the 27th of these quantities
mirdc.sigmaMean-28
scalar
uncertainty in the mean estimate  This is the 28th of these quantities
mirdc.sigma-28
scalar
uncertainty parameter  This is the 28th of these quantities
mirdc.sigmaMean-29
scalar
uncertainty in the mean estimate  This is the 29th of these quantities
mirdc.sigma-29
scalar
uncertainty parameter  This is the 29th of these quantities
mirdc.sigmaMean-30
scalar
uncertainty in the mean estimate  This is the 30th of these quantities
mirdc.sigma-30
scalar
uncertainty parameter  This is the 30th of these quantities
mirdc.sigmaMean-31
scalar
uncertainty in the mean estimate  This is the 31th of these quantities
mirdc.sigma-31
scalar
uncertainty parameter  This is the 31th of these quantities
mirdc.sigmaMean-32
scalar
uncertainty in the mean estimate  This is the 32th of these quantities
mirdc.sigma-32
scalar
uncertainty parameter  This is the 32th of these quantities
mirdc.sigmaMean-33
scalar
uncertainty in the mean estimate  This is the 33th of these quantities
mirdc.sigma-33
scalar
uncertainty parameter  This is the 33th of these quantities
mirdc.sigmaMean-34
scalar
uncertainty in the mean estimate  This is the 34th of these quantities
mirdc.sigma-34
scalar
uncertainty parameter  This is the 34th of these quantities
mirdc.sigmaMean-35
scalar
uncertainty in the mean estimate  This is the 35th of these quantities
mirdc.sigma-35
scalar
uncertainty parameter  This is the 35th of these quantities
mirdc.sigmaMean-36
scalar
uncertainty in the mean estimate  This is the 36th of these quantities
mirdc.sigma-36
scalar
uncertainty parameter  This is the 36th of these quantities
mirdc.sigmaMean-37
scalar
uncertainty in the mean estimate  This is the 37th of these quantities
mirdc.sigma-37
scalar
uncertainty parameter  This is the 37th of these quantities
mirdc.sigmaMean-38
scalar
uncertainty in the mean estimate  This is the 38th of these quantities
mirdc.sigma-38
scalar
uncertainty parameter  This is the 38th of these quantities
mirdc.sigmaMean-39
scalar
uncertainty in the mean estimate  This is the 39th of these quantities
mirdc.sigma-39
scalar
uncertainty parameter  This is the 39th of these quantities
mirdc.sigmaMean-40
scalar
uncertainty in the mean estimate  This is the 40th of these quantities
mirdc.sigma-40
scalar
uncertainty parameter  This is the 40th of these quantities
mirdc.sigmaMean-41
scalar
uncertainty in the mean estimate  This is the 41th of these quantities
mirdc.sigma-41
scalar
uncertainty parameter  This is the 41th of these quantities
mirdc.sigmaMean-42
scalar
uncertainty in the mean estimate  This is the 42th of these quantities
mirdc.sigma-42
scalar
uncertainty parameter  This is the 42th of these quantities
mirdc.sigmaMean-43
scalar
uncertainty in the mean estimate  This is the 43th of these quantities
mirdc.sigma-43
scalar
uncertainty parameter  This is the 43th of these quantities
mirdc.sigmaMean-44
scalar
uncertainty in the mean estimate  This is the 44th of these quantities
mirdc.sigma-44
scalar
uncertainty parameter  This is the 44th of these quantities
mirdc.sigmaMean-45
scalar
uncertainty in the mean estimate  This is the 45th of these quantities
mirdc.sigma-45
scalar
uncertainty parameter  This is the 45th of these quantities
mirdc.sigmaMean-46
scalar
uncertainty in the mean estimate  This is the 46th of these quantities
mirdc.sigma-46
scalar
uncertainty parameter  This is the 46th of these quantities
mirdc.sigmaMean-47
scalar
uncertainty in the mean estimate  This is the 47th of these quantities
mirdc.sigma-47
scalar
uncertainty parameter  This is the 47th of these quantities
mirdc.sigmaMean-48
scalar
uncertainty in the mean estimate  This is the 48th of these quantities
mirdc.sigma-48
scalar
uncertainty parameter  This is the 48th of these quantities
mirdc.sigmaMean-49
scalar
uncertainty in the mean estimate  This is the 49th of these quantities
mirdc.sigma-49
scalar
uncertainty parameter  This is the 49th of these quantities
mirdc.sigmaMean-50
scalar
uncertainty in the mean estimate  This is the 50th of these quantities
mirdc.sigma-50
scalar
uncertainty parameter  This is the 50th of these quantities
mirdc.sigmaMean-51
scalar
uncertainty in the mean estimate  This is the 51th of these quantities
mirdc.sigma-51
scalar
uncertainty parameter  This is the 51th of these quantities
mirdc.sigmaMean-52
scalar
uncertainty in the mean estimate  This is the 52th of these quantities
mirdc.sigma-52
scalar
uncertainty parameter  This is the 52th of these quantities
mirdc.sigmaMean-53
scalar
uncertainty in the mean estimate  This is the 53th of these quantities
mirdc.sigma-53
scalar
uncertainty parameter  This is the 53th of these quantities
mirdc.sigmaMean-54
scalar
uncertainty in the mean estimate  This is the 54th of these quantities
mirdc.sigma-54
scalar
uncertainty parameter  This is the 54th of these quantities
mirdc.sigmaMean-55
scalar
uncertainty in the mean estimate  This is the 55th of these quantities
mirdc.sigma-55
scalar
uncertainty parameter  This is the 55th of these quantities
mirdc.sigmaMean-56
scalar
uncertainty in the mean estimate  This is the 56th of these quantities
mirdc.sigma-56
scalar
uncertainty parameter  This is the 56th of these quantities
SCALEDATA Set to TRUE if you want to sample a scaling factor common to all values and replicas SCALE_PRIOR either FLAT or GAUSSIAN=GAUSSIAN SCALE0 initial value of the scaling factor=3.2 DSCALEmaximum MC move of the scaling factor=0.5
#SCALE0=1.0 SCALE_MIN=0.6 SCALE_MAX=6 DSCALE=0.001
ARGthe labels of the scalars on which the bias will act=(nh\.rdc-.*) PARARGreference values for the experimental data, these can be provided as arguments without derivatives=(nh\.exp-.*)  
SIGMA0 initial value of the uncertainty parameter=10.0 SIGMA_MIN minimum value of the uncertainty parameter=0.001 SIGMA_MAX maximum value of the uncertainty parameter=20.0 DSIGMAmaximum MC move of the uncertainty parameter=0.05
SIGMA_MEAN0starting value for the uncertainty in the mean estimate=3.0 
NOISETYPE functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)=MGAUSS 
OPTSIGMAMEAN Set to NONE/SEM to manually set sigma mean, or to estimate it on the fly=SEM
AVERAGINGStride 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=20000
... METAINFERENCE


#ENSEMBLE STATISTICS FOR RDC

rdceThe ENSEMBLE action with label rdce calculates the following quantities:
 Quantity   
 Type   
 Description  
rdce.nh.rdc-0
scalar
the average for argument nh.rdc-0
rdce.nh.rdc-1
scalar
the average for argument nh.rdc-1
rdce.nh.rdc-2
scalar
the average for argument nh.rdc-2
rdce.nh.rdc-3
scalar
the average for argument nh.rdc-3
rdce.nh.rdc-4
scalar
the average for argument nh.rdc-4
rdce.nh.rdc-5
scalar
the average for argument nh.rdc-5
rdce.nh.rdc-6
scalar
the average for argument nh.rdc-6
rdce.nh.rdc-7
scalar
the average for argument nh.rdc-7
rdce.nh.rdc-8
scalar
the average for argument nh.rdc-8
rdce.nh.rdc-9
scalar
the average for argument nh.rdc-9
rdce.nh.rdc-10
scalar
the average for argument nh.rdc-10
rdce.nh.rdc-11
scalar
the average for argument nh.rdc-11
rdce.nh.rdc-12
scalar
the average for argument nh.rdc-12
rdce.nh.rdc-13
scalar
the average for argument nh.rdc-13
rdce.nh.rdc-14
scalar
the average for argument nh.rdc-14
rdce.nh.rdc-15
scalar
the average for argument nh.rdc-15
rdce.nh.rdc-16
scalar
the average for argument nh.rdc-16
rdce.nh.rdc-17
scalar
the average for argument nh.rdc-17
rdce.nh.rdc-18
scalar
the average for argument nh.rdc-18
rdce.nh.rdc-19
scalar
the average for argument nh.rdc-19
rdce.nh.rdc-20
scalar
the average for argument nh.rdc-20
rdce.nh.rdc-21
scalar
the average for argument nh.rdc-21
rdce.nh.rdc-22
scalar
the average for argument nh.rdc-22
rdce.nh.rdc-23
scalar
the average for argument nh.rdc-23
rdce.nh.rdc-24
scalar
the average for argument nh.rdc-24
rdce.nh.rdc-25
scalar
the average for argument nh.rdc-25
rdce.nh.rdc-26
scalar
the average for argument nh.rdc-26
rdce.nh.rdc-27
scalar
the average for argument nh.rdc-27
rdce.nh.rdc-28
scalar
the average for argument nh.rdc-28
rdce.nh.rdc-29
scalar
the average for argument nh.rdc-29
rdce.nh.rdc-30
scalar
the average for argument nh.rdc-30
rdce.nh.rdc-31
scalar
the average for argument nh.rdc-31
rdce.nh.rdc-32
scalar
the average for argument nh.rdc-32
rdce.nh.rdc-33
scalar
the average for argument nh.rdc-33
rdce.nh.rdc-34
scalar
the average for argument nh.rdc-34
rdce.nh.rdc-35
scalar
the average for argument nh.rdc-35
rdce.nh.rdc-36
scalar
the average for argument nh.rdc-36
rdce.nh.rdc-37
scalar
the average for argument nh.rdc-37
rdce.nh.rdc-38
scalar
the average for argument nh.rdc-38
rdce.nh.rdc-39
scalar
the average for argument nh.rdc-39
rdce.nh.rdc-40
scalar
the average for argument nh.rdc-40
rdce.nh.rdc-41
scalar
the average for argument nh.rdc-41
rdce.nh.rdc-42
scalar
the average for argument nh.rdc-42
rdce.nh.rdc-43
scalar
the average for argument nh.rdc-43
rdce.nh.rdc-44
scalar
the average for argument nh.rdc-44
rdce.nh.rdc-45
scalar
the average for argument nh.rdc-45
rdce.nh.rdc-46
scalar
the average for argument nh.rdc-46
rdce.nh.rdc-47
scalar
the average for argument nh.rdc-47
rdce.nh.rdc-48
scalar
the average for argument nh.rdc-48
rdce.nh.rdc-49
scalar
the average for argument nh.rdc-49
rdce.nh.rdc-50
scalar
the average for argument nh.rdc-50
rdce.nh.rdc-51
scalar
the average for argument nh.rdc-51
rdce.nh.rdc-52
scalar
the average for argument nh.rdc-52
rdce.nh.rdc-53
scalar
the average for argument nh.rdc-53
rdce.nh.rdc-54
scalar
the average for argument nh.rdc-54
rdce.nh.rdc-55
scalar
the average for argument nh.rdc-55
rdce.nh.rdc-56
scalar
the average for argument nh.rdc-56: ENSEMBLECalculates the replica averaging of a collective variable over multiple replicas. More details ARGthe labels of the values from which the function is calculated=(nh\.rdc-.*)
strdcThe STATS action with label strdc calculates the following quantities:
 Quantity   
 Type   
 Description  
strdc.sqdevsum
scalar
the sum of the squared deviations between arguments and parameters
strdc.corr
scalar
the correlation between arguments and parameters
strdc.slope
scalar
the slope of a linear fit between arguments and parameters
strdc.intercept
scalar
the intercept of a linear fit between arguments and parameters: STATSCalculates statistical properties of a set of collective variables with respect to a set of reference values. More details ARGthe labels of the values from which the function is calculated=rdce.* PARARGthe input for this action is the scalar output from one or more other actions without derivatives=(nh\.exp-.*)


#PRINT DIRECTIVES FOR CALCULATED VARIABLES

PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=abpsi,abphi,abchi1 FILEthe name of the file on which to output these quantities=COLVAR STRIDE the frequency with which the quantities of interest should be output=500

PRINTPrint quantities to a file. More details FILEthe name of the file on which to output these quantities=BYAES_RDC ARGthe labels of the values that you would like to print to the file=mirdc.* STRIDE the frequency with which the quantities of interest should be output=500
PRINTPrint quantities to a file. More details FILEthe name of the file on which to output these quantities=STATS_RDC ARGthe labels of the values that you would like to print to the file=strdc.* STRIDE the frequency with which the quantities of interest should be output=500
PRINTPrint quantities to a file. More details FILEthe name of the file on which to output these quantities=RDC ARGthe labels of the values that you would like to print to the file=rdce.*,(nh\.exp-.*) STRIDE the frequency with which the quantities of interest should be output=500

FLUSHThis command instructs plumed to flush all the open files with a user specified frequency. More details STRIDEthe frequency with which all the open files should be flushed=10000