PLUMED-NEST

Project ID: plumID:25.012
Source: OPES_Enhanced_Sampling_with_Committor/plumed_positions_49descriptors.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

C_Asp197_CA: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=3020 SCALED_COMPONENTS calculate the a, b and c scaled components of the position separately and store them as label     # 0
The POSITION action with label C_Asp197_CA calculates the following quantities:
 Quantity   
 Description  
C_Asp197_CA.x
the x-component of the atom position
C_Asp197_CA.y
the y-component of the atom position
C_Asp197_CA.z
the z-component of the atom position
C_Asp197_CA.a
the normalized projection on the first lattice vector of the atom position
C_Asp197_CA.b
the normalized projection on the second lattice vector of the atom position
C_Asp197_CA.c
the normalized projection on the third lattice vector of the atom positionC_Asp197_C: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=3025 SCALED_COMPONENTS calculate the a, b and c scaled components of the position separately and store them as label      # 1
The POSITION action with label C_Asp197_C calculates the following quantities:
 Quantity   
 Description  
C_Asp197_C.x
the x-component of the atom position
C_Asp197_C.y
the y-component of the atom position
C_Asp197_C.z
the z-component of the atom position
C_Asp197_C.a
the normalized projection on the first lattice vector of the atom position
C_Asp197_C.b
the normalized projection on the second lattice vector of the atom position
C_Asp197_C.c
the normalized projection on the third lattice vector of the atom positionC_Asp197_O1: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=3026 SCALED_COMPONENTS calculate the a, b and c scaled components of the position separately and store them as label     # 2
The POSITION action with label C_Asp197_O1 calculates the following quantities:
 Quantity   
 Description  
C_Asp197_O1.x
the x-component of the atom position
C_Asp197_O1.y
the y-component of the atom position
C_Asp197_O1.z
the z-component of the atom position
C_Asp197_O1.a
the normalized projection on the first lattice vector of the atom position
C_Asp197_O1.b
the normalized projection on the second lattice vector of the atom position
C_Asp197_O1.c
the normalized projection on the third lattice vector of the atom positionC_Asp197_O2: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=3027 SCALED_COMPONENTS calculate the a, b and c scaled components of the position separately and store them as label     # 3

The POSITION action with label C_Asp197_O2 calculates the following quantities:
 Quantity   
 Description  
C_Asp197_O2.x
the x-component of the atom position
C_Asp197_O2.y
the y-component of the atom position
C_Asp197_O2.z
the z-component of the atom position
C_Asp197_O2.a
the normalized projection on the first lattice vector of the atom position
C_Asp197_O2.b
the normalized projection on the second lattice vector of the atom position
C_Asp197_O2.c
the normalized projection on the third lattice vector of the atom positionC_subst_O5: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=7719 SCALED_COMPONENTS calculate the a, b and c scaled components of the position separately and store them as label      # 4
The POSITION action with label C_subst_O5 calculates the following quantities:
 Quantity   
 Description  
C_subst_O5.x
the x-component of the atom position
C_subst_O5.y
the y-component of the atom position
C_subst_O5.z
the z-component of the atom position
C_subst_O5.a
the normalized projection on the first lattice vector of the atom position
C_subst_O5.b
the normalized projection on the second lattice vector of the atom position
C_subst_O5.c
the normalized projection on the third lattice vector of the atom positionC_subst_C1: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=7700 SCALED_COMPONENTS calculate the a, b and c scaled components of the position separately and store them as label      # 5
The POSITION action with label C_subst_C1 calculates the following quantities:
 Quantity   
 Description  
C_subst_C1.x
the x-component of the atom position
C_subst_C1.y
the y-component of the atom position
C_subst_C1.z
the z-component of the atom position
C_subst_C1.a
the normalized projection on the first lattice vector of the atom position
C_subst_C1.b
the normalized projection on the second lattice vector of the atom position
C_subst_C1.c
the normalized projection on the third lattice vector of the atom positionC_subst_C1H: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=7701 SCALED_COMPONENTS calculate the a, b and c scaled components of the position separately and store them as label     # 6
The POSITION action with label C_subst_C1H calculates the following quantities:
 Quantity   
 Description  
C_subst_C1H.x
the x-component of the atom position
C_subst_C1H.y
the y-component of the atom position
C_subst_C1H.z
the z-component of the atom position
C_subst_C1H.a
the normalized projection on the first lattice vector of the atom position
C_subst_C1H.b
the normalized projection on the second lattice vector of the atom position
C_subst_C1H.c
the normalized projection on the third lattice vector of the atom positionC_subst_C2: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=7702 SCALED_COMPONENTS calculate the a, b and c scaled components of the position separately and store them as label      # 7
The POSITION action with label C_subst_C2 calculates the following quantities:
 Quantity   
 Description  
C_subst_C2.x
the x-component of the atom position
C_subst_C2.y
the y-component of the atom position
C_subst_C2.z
the z-component of the atom position
C_subst_C2.a
the normalized projection on the first lattice vector of the atom position
C_subst_C2.b
the normalized projection on the second lattice vector of the atom position
C_subst_C2.c
the normalized projection on the third lattice vector of the atom positionC_subst_O2H: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=7705 SCALED_COMPONENTS calculate the a, b and c scaled components of the position separately and store them as label     # 8
The POSITION action with label C_subst_O2H calculates the following quantities:
 Quantity   
 Description  
C_subst_O2H.x
the x-component of the atom position
C_subst_O2H.y
the y-component of the atom position
C_subst_O2H.z
the z-component of the atom position
C_subst_O2H.a
the normalized projection on the first lattice vector of the atom position
C_subst_O2H.b
the normalized projection on the second lattice vector of the atom position
C_subst_O2H.c
the normalized projection on the third lattice vector of the atom positionC_subst_C3: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=7706 SCALED_COMPONENTS calculate the a, b and c scaled components of the position separately and store them as label      # 9
The POSITION action with label C_subst_C3 calculates the following quantities:
 Quantity   
 Description  
C_subst_C3.x
the x-component of the atom position
C_subst_C3.y
the y-component of the atom position
C_subst_C3.z
the z-component of the atom position
C_subst_C3.a
the normalized projection on the first lattice vector of the atom position
C_subst_C3.b
the normalized projection on the second lattice vector of the atom position
C_subst_C3.c
the normalized projection on the third lattice vector of the atom positionC_subst_O3H: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=7709 SCALED_COMPONENTS calculate the a, b and c scaled components of the position separately and store them as label     # 10
The POSITION action with label C_subst_O3H calculates the following quantities:
 Quantity   
 Description  
C_subst_O3H.x
the x-component of the atom position
C_subst_O3H.y
the y-component of the atom position
C_subst_O3H.z
the z-component of the atom position
C_subst_O3H.a
the normalized projection on the first lattice vector of the atom position
C_subst_O3H.b
the normalized projection on the second lattice vector of the atom position
C_subst_O3H.c
the normalized projection on the third lattice vector of the atom positionC_subst_C4: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=7710 SCALED_COMPONENTS calculate the a, b and c scaled components of the position separately and store them as label      # 11
The POSITION action with label C_subst_C4 calculates the following quantities:
 Quantity   
 Description  
C_subst_C4.x
the x-component of the atom position
C_subst_C4.y
the y-component of the atom position
C_subst_C4.z
the z-component of the atom position
C_subst_C4.a
the normalized projection on the first lattice vector of the atom position
C_subst_C4.b
the normalized projection on the second lattice vector of the atom position
C_subst_C4.c
the normalized projection on the third lattice vector of the atom positionC_subst_C5: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=7712 SCALED_COMPONENTS calculate the a, b and c scaled components of the position separately and store them as label      # 12
The POSITION action with label C_subst_C5 calculates the following quantities:
 Quantity   
 Description  
C_subst_C5.x
the x-component of the atom position
C_subst_C5.y
the y-component of the atom position
C_subst_C5.z
the z-component of the atom position
C_subst_C5.a
the normalized projection on the first lattice vector of the atom position
C_subst_C5.b
the normalized projection on the second lattice vector of the atom position
C_subst_C5.c
the normalized projection on the third lattice vector of the atom positionC_subst_O6: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=7717 SCALED_COMPONENTS calculate the a, b and c scaled components of the position separately and store them as label      # 13
The POSITION action with label C_subst_O6 calculates the following quantities:
 Quantity   
 Description  
C_subst_O6.x
the x-component of the atom position
C_subst_O6.y
the y-component of the atom position
C_subst_O6.z
the z-component of the atom position
C_subst_O6.a
the normalized projection on the first lattice vector of the atom position
C_subst_O6.b
the normalized projection on the second lattice vector of the atom position
C_subst_O6.c
the normalized projection on the third lattice vector of the atom positionC_subst_O6H: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=7718 SCALED_COMPONENTS calculate the a, b and c scaled components of the position separately and store them as label     # 14
The POSITION action with label C_subst_O6H calculates the following quantities:
 Quantity   
 Description  
C_subst_O6H.x
the x-component of the atom position
C_subst_O6H.y
the y-component of the atom position
C_subst_O6H.z
the z-component of the atom position
C_subst_O6H.a
the normalized projection on the first lattice vector of the atom position
C_subst_O6H.b
the normalized projection on the second lattice vector of the atom position
C_subst_O6H.c
the normalized projection on the third lattice vector of the atom positionC_subst_Ogly: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=7699 SCALED_COMPONENTS calculate the a, b and c scaled components of the position separately and store them as label    # 15

The POSITION action with label C_subst_Ogly calculates the following quantities:
 Quantity   
 Description  
C_subst_Ogly.x
the x-component of the atom position
C_subst_Ogly.y
the y-component of the atom position
C_subst_Ogly.z
the z-component of the atom position
C_subst_Ogly.a
the normalized projection on the first lattice vector of the atom position
C_subst_Ogly.b
the normalized projection on the second lattice vector of the atom position
C_subst_Ogly.c
the normalized projection on the third lattice vector of the atom positionC_subst_O5dash: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=7698 SCALED_COMPONENTS calculate the a, b and c scaled components of the position separately and store them as label  # 16
The POSITION action with label C_subst_O5dash calculates the following quantities:
 Quantity   
 Description  
C_subst_O5dash.x
the x-component of the atom position
C_subst_O5dash.y
the y-component of the atom position
C_subst_O5dash.z
the z-component of the atom position
C_subst_O5dash.a
the normalized projection on the first lattice vector of the atom position
C_subst_O5dash.b
the normalized projection on the second lattice vector of the atom position
C_subst_O5dash.c
the normalized projection on the third lattice vector of the atom positionC_subst_C1dash: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=7679 SCALED_COMPONENTS calculate the a, b and c scaled components of the position separately and store them as label  # 17
The POSITION action with label C_subst_C1dash calculates the following quantities:
 Quantity   
 Description  
C_subst_C1dash.x
the x-component of the atom position
C_subst_C1dash.y
the y-component of the atom position
C_subst_C1dash.z
the z-component of the atom position
C_subst_C1dash.a
the normalized projection on the first lattice vector of the atom position
C_subst_C1dash.b
the normalized projection on the second lattice vector of the atom position
C_subst_C1dash.c
the normalized projection on the third lattice vector of the atom positionC_subst_C2dash: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=7681 SCALED_COMPONENTS calculate the a, b and c scaled components of the position separately and store them as label  # 18
The POSITION action with label C_subst_C2dash calculates the following quantities:
 Quantity   
 Description  
C_subst_C2dash.x
the x-component of the atom position
C_subst_C2dash.y
the y-component of the atom position
C_subst_C2dash.z
the z-component of the atom position
C_subst_C2dash.a
the normalized projection on the first lattice vector of the atom position
C_subst_C2dash.b
the normalized projection on the second lattice vector of the atom position
C_subst_C2dash.c
the normalized projection on the third lattice vector of the atom positionC_subst_C3dash: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=7685 SCALED_COMPONENTS calculate the a, b and c scaled components of the position separately and store them as label  # 19
The POSITION action with label C_subst_C3dash calculates the following quantities:
 Quantity   
 Description  
C_subst_C3dash.x
the x-component of the atom position
C_subst_C3dash.y
the y-component of the atom position
C_subst_C3dash.z
the z-component of the atom position
C_subst_C3dash.a
the normalized projection on the first lattice vector of the atom position
C_subst_C3dash.b
the normalized projection on the second lattice vector of the atom position
C_subst_C3dash.c
the normalized projection on the third lattice vector of the atom positionC_subst_C4dash: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=7689 SCALED_COMPONENTS calculate the a, b and c scaled components of the position separately and store them as label  # 20
The POSITION action with label C_subst_C4dash calculates the following quantities:
 Quantity   
 Description  
C_subst_C4dash.x
the x-component of the atom position
C_subst_C4dash.y
the y-component of the atom position
C_subst_C4dash.z
the z-component of the atom position
C_subst_C4dash.a
the normalized projection on the first lattice vector of the atom position
C_subst_C4dash.b
the normalized projection on the second lattice vector of the atom position
C_subst_C4dash.c
the normalized projection on the third lattice vector of the atom positionC_subst_C5dash: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=7691 SCALED_COMPONENTS calculate the a, b and c scaled components of the position separately and store them as label  # 21
The POSITION action with label C_subst_C5dash calculates the following quantities:
 Quantity   
 Description  
C_subst_C5dash.x
the x-component of the atom position
C_subst_C5dash.y
the y-component of the atom position
C_subst_C5dash.z
the z-component of the atom position
C_subst_C5dash.a
the normalized projection on the first lattice vector of the atom position
C_subst_C5dash.b
the normalized projection on the second lattice vector of the atom position
C_subst_C5dash.c
the normalized projection on the third lattice vector of the atom positionC_subst_O6dash: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=7696 SCALED_COMPONENTS calculate the a, b and c scaled components of the position separately and store them as label  # 22

The POSITION action with label C_subst_O6dash calculates the following quantities:
 Quantity   
 Description  
C_subst_O6dash.x
the x-component of the atom position
C_subst_O6dash.y
the y-component of the atom position
C_subst_O6dash.z
the z-component of the atom position
C_subst_O6dash.a
the normalized projection on the first lattice vector of the atom position
C_subst_O6dash.b
the normalized projection on the second lattice vector of the atom position
C_subst_O6dash.c
the normalized projection on the third lattice vector of the atom positionC_Glu233_C: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=3604 SCALED_COMPONENTS calculate the a, b and c scaled components of the position separately and store them as label      # 23
The POSITION action with label C_Glu233_C calculates the following quantities:
 Quantity   
 Description  
C_Glu233_C.x
the x-component of the atom position
C_Glu233_C.y
the y-component of the atom position
C_Glu233_C.z
the z-component of the atom position
C_Glu233_C.a
the normalized projection on the first lattice vector of the atom position
C_Glu233_C.b
the normalized projection on the second lattice vector of the atom position
C_Glu233_C.c
the normalized projection on the third lattice vector of the atom positionC_Glu233_O1: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=3605 SCALED_COMPONENTS calculate the a, b and c scaled components of the position separately and store them as label     # 24
The POSITION action with label C_Glu233_O1 calculates the following quantities:
 Quantity   
 Description  
C_Glu233_O1.x
the x-component of the atom position
C_Glu233_O1.y
the y-component of the atom position
C_Glu233_O1.z
the z-component of the atom position
C_Glu233_O1.a
the normalized projection on the first lattice vector of the atom position
C_Glu233_O1.b
the normalized projection on the second lattice vector of the atom position
C_Glu233_O1.c
the normalized projection on the third lattice vector of the atom positionC_Glu233_O2: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=3606 SCALED_COMPONENTS calculate the a, b and c scaled components of the position separately and store them as label     # 25
The POSITION action with label C_Glu233_O2 calculates the following quantities:
 Quantity   
 Description  
C_Glu233_O2.x
the x-component of the atom position
C_Glu233_O2.y
the y-component of the atom position
C_Glu233_O2.z
the z-component of the atom position
C_Glu233_O2.a
the normalized projection on the first lattice vector of the atom position
C_Glu233_O2.b
the normalized projection on the second lattice vector of the atom position
C_Glu233_O2.c
the normalized projection on the third lattice vector of the atom positionC_Glu233_H: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=3607 SCALED_COMPONENTS calculate the a, b and c scaled components of the position separately and store them as label      # 26

The POSITION action with label C_Glu233_H calculates the following quantities:
 Quantity   
 Description  
C_Glu233_H.x
the x-component of the atom position
C_Glu233_H.y
the y-component of the atom position
C_Glu233_H.z
the z-component of the atom position
C_Glu233_H.a
the normalized projection on the first lattice vector of the atom position
C_Glu233_H.b
the normalized projection on the second lattice vector of the atom position
C_Glu233_H.c
the normalized projection on the third lattice vector of the atom positionC_Asp300_O1: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=4655 SCALED_COMPONENTS calculate the a, b and c scaled components of the position separately and store them as label     # 27
The POSITION action with label C_Asp300_O1 calculates the following quantities:
 Quantity   
 Description  
C_Asp300_O1.x
the x-component of the atom position
C_Asp300_O1.y
the y-component of the atom position
C_Asp300_O1.z
the z-component of the atom position
C_Asp300_O1.a
the normalized projection on the first lattice vector of the atom position
C_Asp300_O1.b
the normalized projection on the second lattice vector of the atom position
C_Asp300_O1.c
the normalized projection on the third lattice vector of the atom positionC_Asp300_O2: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=4654 SCALED_COMPONENTS calculate the a, b and c scaled components of the position separately and store them as label     # 28

The POSITION action with label C_Asp300_O2 calculates the following quantities:
 Quantity   
 Description  
C_Asp300_O2.x
the x-component of the atom position
C_Asp300_O2.y
the y-component of the atom position
C_Asp300_O2.z
the z-component of the atom position
C_Asp300_O2.a
the normalized projection on the first lattice vector of the atom position
C_Asp300_O2.b
the normalized projection on the second lattice vector of the atom position
C_Asp300_O2.c
the normalized projection on the third lattice vector of the atom positionC_Water_O: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=26287 SCALED_COMPONENTS calculate the a, b and c scaled components of the position separately and store them as label      # 29
The POSITION action with label C_Water_O calculates the following quantities:
 Quantity   
 Description  
C_Water_O.x
the x-component of the atom position
C_Water_O.y
the y-component of the atom position
C_Water_O.z
the z-component of the atom position
C_Water_O.a
the normalized projection on the first lattice vector of the atom position
C_Water_O.b
the normalized projection on the second lattice vector of the atom position
C_Water_O.c
the normalized projection on the third lattice vector of the atom positionC_subst_O2: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=7704 SCALED_COMPONENTS calculate the a, b and c scaled components of the position separately and store them as label      # 30

The POSITION action with label C_subst_O2 calculates the following quantities:
 Quantity   
 Description  
C_subst_O2.x
the x-component of the atom position
C_subst_O2.y
the y-component of the atom position
C_subst_O2.z
the z-component of the atom position
C_subst_O2.a
the normalized projection on the first lattice vector of the atom position
C_subst_O2.b
the normalized projection on the second lattice vector of the atom position
C_subst_O2.c
the normalized projection on the third lattice vector of the atom positionC_subst_O3Hdash: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=7688 SCALED_COMPONENTS calculate the a, b and c scaled components of the position separately and store them as label # 31


#PRINT FILE=COLVAR_positions_49descriptors STRIDE=1 ARG=C_Asp197_CA.*,C_Asp197_C.*,C_Asp197_O1.*,C_Asp197_O2.*,C_subst_O5.*,C_subst_C1.*,C_subst_C1H.*,C_subst_C2.*,C_subst_O2H.*,C_subst_C3.*,C_subst_O3H.*,C_subst_C4.*,C_subst_C5.*,C_subst_O6.*,C_subst_O6H.*,C_subst_Ogly.*,C_subst_O5dash.*,C_subst_C1dash.*,C_subst_C2dash.*,C_subst_C3dash.*,C_subst_C4dash.*,C_subst_C5dash.*,C_subst_O6dash.*,C_Glu233_C.*,C_Glu233_O1.*,C_Glu233_O2.*,C_Glu233_H.*,C_Asp300_O1.*,C_Asp300_O2.*,C_Water_O.*,C_subst_O2.*,C_subst_O3Hdash.*
The POSITION action with label C_subst_O3Hdash calculates the following quantities:
 Quantity   
 Description  
C_subst_O3Hdash.x
the x-component of the atom position
C_subst_O3Hdash.y
the y-component of the atom position
C_subst_O3Hdash.z
the z-component of the atom position
C_subst_O3Hdash.a
the normalized projection on the first lattice vector of the atom position
C_subst_O3Hdash.b
the normalized projection on the second lattice vector of the atom position
C_subst_O3Hdash.c
the normalized projection on the third lattice vector of the atom position