PLUMED-NEST

Project ID: plumID:21.028
Source: benzoquinone_PT/2_biased/plumed.dat
Originally used with PLUMED version: 2.7
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

#! vim:ft=plumed

# input file for biased intramolecular double proton transfer in 2,5-diamino-1,4-benzoquinone with Deep-TDA

# we can use the coordination number of the heavy atoms!
# we would like to preserve the symmetries

#UNITS
UNITS
This command sets the internal units for the code. More details
 
LENGTH
the units of lengths
=A

# ==== GROUPS ====
The UNITS action with label  calculates somethingCThe GROUP action with label C calculates the following quantities:
 Quantity   
 Type   
 Description  
C
atoms
indices of atoms specified in GROUP: 
GROUP
Define a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details
 
ATOMS
the numerical indexes for the set of atoms in the group
=1,2,3,4,5,6
NThe GROUP action with label N calculates the following quantities:
 Quantity   
 Type   
 Description  
N
atoms
indices of atoms specified in GROUP: 
GROUP
Define a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details
 
ATOMS
the numerical indexes for the set of atoms in the group
=9,12
OThe GROUP action with label O calculates the following quantities:
 Quantity   
 Type   
 Description  
O
atoms
indices of atoms specified in GROUP: 
GROUP
Define a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details
 
ATOMS
the numerical indexes for the set of atoms in the group
=15,16
HThe GROUP action with label H calculates the following quantities:
 Quantity   
 Type   
 Description  
H
atoms
indices of atoms specified in GROUP: 
GROUP
Define a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details
 
ATOMS
the numerical indexes for the set of atoms in the group
=7,8,10,11,13,14

# ==== HEAVY ATOMS ====
C1The GROUP action with label C1 calculates the following quantities:
 Quantity   
 Type   
 Description  
C1
atoms
indices of atoms specified in GROUP: 
GROUP
Define a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details
 
ATOMS
the numerical indexes for the set of atoms in the group
=1
C2The GROUP action with label C2 calculates the following quantities:
 Quantity   
 Type   
 Description  
C2
atoms
indices of atoms specified in GROUP: 
GROUP
Define a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details
 
ATOMS
the numerical indexes for the set of atoms in the group
=2
C3The GROUP action with label C3 calculates the following quantities:
 Quantity   
 Type   
 Description  
C3
atoms
indices of atoms specified in GROUP: 
GROUP
Define a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details
 
ATOMS
the numerical indexes for the set of atoms in the group
=3
C4The GROUP action with label C4 calculates the following quantities:
 Quantity   
 Type   
 Description  
C4
atoms
indices of atoms specified in GROUP: 
GROUP
Define a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details
 
ATOMS
the numerical indexes for the set of atoms in the group
=4
C5The GROUP action with label C5 calculates the following quantities:
 Quantity   
 Type   
 Description  
C5
atoms
indices of atoms specified in GROUP: 
GROUP
Define a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details
 
ATOMS
the numerical indexes for the set of atoms in the group
=5
C6The GROUP action with label C6 calculates the following quantities:
 Quantity   
 Type   
 Description  
C6
atoms
indices of atoms specified in GROUP: 
GROUP
Define a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details
 
ATOMS
the numerical indexes for the set of atoms in the group
=6
N1The GROUP action with label N1 calculates the following quantities:
 Quantity   
 Type   
 Description  
N1
atoms
indices of atoms specified in GROUP: 
GROUP
Define a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details
 
ATOMS
the numerical indexes for the set of atoms in the group
=9
N2The GROUP action with label N2 calculates the following quantities:
 Quantity   
 Type   
 Description  
N2
atoms
indices of atoms specified in GROUP: 
GROUP
Define a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details
 
ATOMS
the numerical indexes for the set of atoms in the group
=12
O1The GROUP action with label O1 calculates the following quantities:
 Quantity   
 Type   
 Description  
O1
atoms
indices of atoms specified in GROUP: 
GROUP
Define a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details
 
ATOMS
the numerical indexes for the set of atoms in the group
=15
O2The GROUP action with label O2 calculates the following quantities:
 Quantity   
 Type   
 Description  
O2
atoms
indices of atoms specified in GROUP: 
GROUP
Define a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details
 
ATOMS
the numerical indexes for the set of atoms in the group
=16

c1cThe COORDINATION action with label c1c calculates the following quantities:
 Quantity   
 Type   
 Description  
c1c
scalar
the value of the coordination: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=C1 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=C 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={RATIONAL D_0=0.0 R_0=1.7 NN=6 MM=8} 
NOPBC
 ignore the periodic boundary conditions when calculating distances
c1nThe COORDINATION action with label c1n calculates the following quantities:
 Quantity   
 Type   
 Description  
c1n
scalar
the value of the coordination: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=C1 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=N 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={RATIONAL D_0=0.0 R_0=1.7 NN=6 MM=8} 
NOPBC
 ignore the periodic boundary conditions when calculating distances
c1oThe COORDINATION action with label c1o calculates the following quantities:
 Quantity   
 Type   
 Description  
c1o
scalar
the value of the coordination: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=C1 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=O 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={RATIONAL D_0=0.0 R_0=1.6 NN=6 MM=8} 
NOPBC
 ignore the periodic boundary conditions when calculating distances
c1hThe COORDINATION action with label c1h calculates the following quantities:
 Quantity   
 Type   
 Description  
c1h
scalar
the value of the coordination: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=C1 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=H 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={RATIONAL D_0=0.0 R_0=1.2 NN=6 MM=8} 
NOPBC
 ignore the periodic boundary conditions when calculating distances
c2cThe COORDINATION action with label c2c calculates the following quantities:
 Quantity   
 Type   
 Description  
c2c
scalar
the value of the coordination: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=C2 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=C 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={RATIONAL D_0=0.0 R_0=1.7 NN=6 MM=8} 
NOPBC
 ignore the periodic boundary conditions when calculating distances
c2nThe COORDINATION action with label c2n calculates the following quantities:
 Quantity   
 Type   
 Description  
c2n
scalar
the value of the coordination: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=C2 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=N 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={RATIONAL D_0=0.0 R_0=1.7 NN=6 MM=8} 
NOPBC
 ignore the periodic boundary conditions when calculating distances
c2oThe COORDINATION action with label c2o calculates the following quantities:
 Quantity   
 Type   
 Description  
c2o
scalar
the value of the coordination: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=C2 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=O 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={RATIONAL D_0=0.0 R_0=1.6 NN=6 MM=8} 
NOPBC
 ignore the periodic boundary conditions when calculating distances
c2hThe COORDINATION action with label c2h calculates the following quantities:
 Quantity   
 Type   
 Description  
c2h
scalar
the value of the coordination: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=C2 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=H 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={RATIONAL D_0=0.0 R_0=1.2 NN=6 MM=8} 
NOPBC
 ignore the periodic boundary conditions when calculating distances
c3cThe COORDINATION action with label c3c calculates the following quantities:
 Quantity   
 Type   
 Description  
c3c
scalar
the value of the coordination: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=C3 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=C 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={RATIONAL D_0=0.0 R_0=1.7 NN=6 MM=8} 
NOPBC
 ignore the periodic boundary conditions when calculating distances
c3nThe COORDINATION action with label c3n calculates the following quantities:
 Quantity   
 Type   
 Description  
c3n
scalar
the value of the coordination: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=C3 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=N 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={RATIONAL D_0=0.0 R_0=1.7 NN=6 MM=8} 
NOPBC
 ignore the periodic boundary conditions when calculating distances
c3oThe COORDINATION action with label c3o calculates the following quantities:
 Quantity   
 Type   
 Description  
c3o
scalar
the value of the coordination: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=C3 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=O 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={RATIONAL D_0=0.0 R_0=1.6 NN=6 MM=8} 
NOPBC
 ignore the periodic boundary conditions when calculating distances
c3hThe COORDINATION action with label c3h calculates the following quantities:
 Quantity   
 Type   
 Description  
c3h
scalar
the value of the coordination: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=C3 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=H 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={RATIONAL D_0=0.0 R_0=1.2 NN=6 MM=8} 
NOPBC
 ignore the periodic boundary conditions when calculating distances
c4cThe COORDINATION action with label c4c calculates the following quantities:
 Quantity   
 Type   
 Description  
c4c
scalar
the value of the coordination: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=C4 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=C 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={RATIONAL D_0=0.0 R_0=1.7 NN=6 MM=8} 
NOPBC
 ignore the periodic boundary conditions when calculating distances
c4nThe COORDINATION action with label c4n calculates the following quantities:
 Quantity   
 Type   
 Description  
c4n
scalar
the value of the coordination: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=C4 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=N 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={RATIONAL D_0=0.0 R_0=1.7 NN=6 MM=8} 
NOPBC
 ignore the periodic boundary conditions when calculating distances
c4oThe COORDINATION action with label c4o calculates the following quantities:
 Quantity   
 Type   
 Description  
c4o
scalar
the value of the coordination: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=C4 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=O 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={RATIONAL D_0=0.0 R_0=1.6 NN=6 MM=8} 
NOPBC
 ignore the periodic boundary conditions when calculating distances
c4hThe COORDINATION action with label c4h calculates the following quantities:
 Quantity   
 Type   
 Description  
c4h
scalar
the value of the coordination: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=C4 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=H 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={RATIONAL D_0=0.0 R_0=1.2 NN=6 MM=8} 
NOPBC
 ignore the periodic boundary conditions when calculating distances
c5cThe COORDINATION action with label c5c calculates the following quantities:
 Quantity   
 Type   
 Description  
c5c
scalar
the value of the coordination: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=C5 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=C 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={RATIONAL D_0=0.0 R_0=1.7 NN=6 MM=8} 
NOPBC
 ignore the periodic boundary conditions when calculating distances
c5nThe COORDINATION action with label c5n calculates the following quantities:
 Quantity   
 Type   
 Description  
c5n
scalar
the value of the coordination: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=C5 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=N 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={RATIONAL D_0=0.0 R_0=1.7 NN=6 MM=8} 
NOPBC
 ignore the periodic boundary conditions when calculating distances
c5oThe COORDINATION action with label c5o calculates the following quantities:
 Quantity   
 Type   
 Description  
c5o
scalar
the value of the coordination: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=C5 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=O 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={RATIONAL D_0=0.0 R_0=1.6 NN=6 MM=8} 
NOPBC
 ignore the periodic boundary conditions when calculating distances
c5hThe COORDINATION action with label c5h calculates the following quantities:
 Quantity   
 Type   
 Description  
c5h
scalar
the value of the coordination: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=C5 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=H 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={RATIONAL D_0=0.0 R_0=1.2 NN=6 MM=8} 
NOPBC
 ignore the periodic boundary conditions when calculating distances
c6cThe COORDINATION action with label c6c calculates the following quantities:
 Quantity   
 Type   
 Description  
c6c
scalar
the value of the coordination: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=C6 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=C 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={RATIONAL D_0=0.0 R_0=1.7 NN=6 MM=8} 
NOPBC
 ignore the periodic boundary conditions when calculating distances
c6nThe COORDINATION action with label c6n calculates the following quantities:
 Quantity   
 Type   
 Description  
c6n
scalar
the value of the coordination: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=C6 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=N 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={RATIONAL D_0=0.0 R_0=1.7 NN=6 MM=8} 
NOPBC
 ignore the periodic boundary conditions when calculating distances
c6oThe COORDINATION action with label c6o calculates the following quantities:
 Quantity   
 Type   
 Description  
c6o
scalar
the value of the coordination: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=C6 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=O 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={RATIONAL D_0=0.0 R_0=1.6 NN=6 MM=8} 
NOPBC
 ignore the periodic boundary conditions when calculating distances
c6hThe COORDINATION action with label c6h calculates the following quantities:
 Quantity   
 Type   
 Description  
c6h
scalar
the value of the coordination: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=C6 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=H 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={RATIONAL D_0=0.0 R_0=1.2 NN=6 MM=8} 
NOPBC
 ignore the periodic boundary conditions when calculating distances

n1hThe COORDINATION action with label n1h calculates the following quantities:
 Quantity   
 Type   
 Description  
n1h
scalar
the value of the coordination: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=N1 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=H 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={RATIONAL D_0=0.0 R_0=1.1 NN=6 MM=8} 
NOPBC
 ignore the periodic boundary conditions when calculating distances
n2hThe COORDINATION action with label n2h calculates the following quantities:
 Quantity   
 Type   
 Description  
n2h
scalar
the value of the coordination: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=N2 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=H 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={RATIONAL D_0=0.0 R_0=1.1 NN=6 MM=8} 
NOPBC
 ignore the periodic boundary conditions when calculating distances

o1hThe COORDINATION action with label o1h calculates the following quantities:
 Quantity   
 Type   
 Description  
o1h
scalar
the value of the coordination: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=O1 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=H 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={RATIONAL D_0=0.0 R_0=1.2 NN=6 MM=8} 
NOPBC
 ignore the periodic boundary conditions when calculating distances
o2hThe COORDINATION action with label o2h calculates the following quantities:
 Quantity   
 Type   
 Description  
o2h
scalar
the value of the coordination: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=O2 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=H 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={RATIONAL D_0=0.0 R_0=1.2 NN=6 MM=8} 
NOPBC
 ignore the periodic boundary conditions when calculating distances

# ==== PYTORCH MODEL ====
nncvThe PYTORCH_MODEL action with label nncv calculates the following quantities:
 Quantity   
 Type   
 Description  
nncv.node-0
scalar
Model outputs  This is the 0th of these quantities: 
PYTORCH_MODEL
Load a PyTorch model compiled with TorchScript. More details
 
FILE
Filename of the PyTorch compiled model
=deepTDA_benzo.pt 
ARG
the input for this action is the scalar output from one or more other actions
=n1h,n2h,o1h,o2h,c1c,c1n,c1o,c1h,c2c,c2n,c2o,c2h,c3c,c3n,c3o,c3h,c4c,c4n,c4o,c4h,c5c,c5n,c5o,c5h,c6c,c6n,c6o,c6h

# ==== LIMIT CV ====
lwall_nncvThe LOWER_WALLS action with label lwall_nncv calculates the following quantities:
 Quantity   
 Type   
 Description  
lwall_nncv.bias
scalar
the instantaneous value of the bias potential
lwall_nncv.force2
scalar
the instantaneous value of the squared force due to this bias potential: 
LOWER_WALLS
Defines a wall for the value of one or more collective variables, More details
 
ARG
the arguments on which the bias is acting
=nncv.node-0 
AT
the positions of the wall
=-16 
KAPPA
the force constant for the wall
=400
uwall_nncvThe UPPER_WALLS action with label uwall_nncv calculates the following quantities:
 Quantity   
 Type   
 Description  
uwall_nncv.bias
scalar
the instantaneous value of the bias potential
uwall_nncv.force2
scalar
the instantaneous value of the squared force due to this bias potential: 
UPPER_WALLS
Defines a wall for the value of one or more collective variables, More details
 
ARG
the arguments on which the bias is acting
=nncv.node-0 
AT
the positions of the wall
=+16 
KAPPA
the force constant for the wall
=400

# ==== OPES PARAMETERS ====
opesThe OPES_METAD action with label opes calculates the following quantities:
 Quantity   
 Type   
 Description  
opes.bias
scalar
the instantaneous value of the bias potential
opes.rct
scalar
estimate of c(t). log(exp(beta V)/beta, should become flat as the simulation converges. Do NOT use for reweighting
opes.zed
scalar
estimate of Z_n. should become flat once no new CV-space region is explored
opes.neff
scalar
effective sample size
opes.nker
scalar
total number of compressed kernels used to represent the bias: 
OPES_METAD
On-the-fly probability enhanced sampling with metadynamics-like target distribution. This action has hidden defaults. More details
 ...
        
ARG
the input for this action is the scalar output from one or more other actions
=nncv.node-0
        
PACE
the frequency for kernel deposition
=500
        
BARRIER
the free energy barrier to be overcome
=120
        
SIGMA
 the initial widths of the kernels
=0.20
        
TEMP
 temperature
=300
...
opes: 
OPES_METAD
On-the-fly probability enhanced sampling with metadynamics-like target distribution. This action uses the defaults shown here. More details
 ...
        
ARG
the input for this action is the scalar output from one or more other actions
=nncv.node-0
        
PACE
the frequency for kernel deposition
=500
        
BARRIER
the free energy barrier to be overcome
=120
        
SIGMA
 the initial widths of the kernels
=0.20
        
TEMP
 temperature
=300
 
COMPRESSION_THRESHOLD
 merge kernels if closer than this threshold, in units of sigma
=1 
FILE
 a file in which the list of all deposited kernels is stored
=KERNELS
...

# ==== PRINT STUFF ====
PRINT
Print quantities to a file. More details
 
FILE
the name of the file on which to output these quantities
=colvar 
ARG
the input for this action is the scalar output from one or more other actions
=nncv.node-0,opes.*,n1h,n2h,o1h,o2h,lwall_nncv.*,uwall_nncv 
STRIDE
 the frequency with which the quantities of interest should be output
=500