PLUMED-NEST

Project ID: plumID:22.002
Source: OAH-G3/plumed.dat
Originally used with PLUMED version: 2.6
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr

Click on the labels of the actions for more information on what each action computes

# vim:ft=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details. 
# --- (1) ATOMS DEFINITIONS and ALIGNMENT --- 

LOADLoads a library, possibly defining new actions. More details FILEfile to be loaded=GAMBES_log.cpp

The LOAD action with label  calculates somethingHOST: 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=33-216      #host atoms
The GROUP action with label HOST calculates somethingLIGC: 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=1-6,8-10  #carbon atoms in the ligand
The GROUP action with label LIGC calculates somethingl1: 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             #ligand selected atoms
The GROUP action with label l1 calculates somethingl2: 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=4
The GROUP action with label l2 calculates somethingl3: 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=6
The GROUP action with label l3 calculates somethingl4: 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=7  
The GROUP action with label l4 calculates somethingWO: 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=224-6523:3    #water oxygen atoms

The GROUP action with label WO calculates somethingWHOLEMOLECULESThis 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=HOST
FIT_TO_TEMPLATEThis action is used to align a molecule to a template. More details STRIDE the frequency with which molecules are reassembled=1 REFERENCEa file in pdb format containing the reference structure and the atoms involved in the CV=conf_template.pdb TYPE the manner in which RMSD alignment is performed=OPTIMAL #coordinates alignment
lig: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that you are calculating the Gyration Tensor for=LIGC

The CENTER action with label lig calculates the following quantities:
 Quantity   
 Description  
lig.value
the position of the center of massv1: FIXEDATOMAdd a virtual atom in a fixed position. More details ATcoordinates of the virtual atom=2.0136,2.0136,2.0   #virtual atoms
The FIXEDATOM action with label v1 calculates somethingv2: FIXEDATOMAdd a virtual atom in a fixed position. More details ATcoordinates of the virtual atom=2.0136,2.0136,2.25
The FIXEDATOM action with label v2 calculates somethingv3: FIXEDATOMAdd a virtual atom in a fixed position. More details ATcoordinates of the virtual atom=2.0136,2.0136,2.5
The FIXEDATOM action with label v3 calculates somethingv4: FIXEDATOMAdd a virtual atom in a fixed position. More details ATcoordinates of the virtual atom=2.0136,2.0136,2.75
The FIXEDATOM action with label v4 calculates somethingv5: FIXEDATOMAdd a virtual atom in a fixed position. More details ATcoordinates of the virtual atom=2.0136,2.0136,3.0
The FIXEDATOM action with label v5 calculates somethingv6: FIXEDATOMAdd a virtual atom in a fixed position. More details ATcoordinates of the virtual atom=2.0136,2.0136,3.25
The FIXEDATOM action with label v6 calculates somethingv7: FIXEDATOMAdd a virtual atom in a fixed position. More details ATcoordinates of the virtual atom=2.0136,2.0136,3.5
The FIXEDATOM action with label v7 calculates somethingv8: FIXEDATOMAdd a virtual atom in a fixed position. More details ATcoordinates of the virtual atom=2.0136,2.0136,3.75

The FIXEDATOM action with label v8 calculates somethingcyl: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=v1,lig COMPONENTS calculate the x, y and z components of the distance separately and store them as label  
The DISTANCE action with label cyl calculates the following quantities:
 Quantity   
 Description  
cyl.x
the x-component of the vector connecting the two atoms
cyl.y
the y-component of the vector connecting the two atoms
cyl.z
the z-component of the vector connecting the two atoms
cyl.value
the DISTANCE between this pair of atomsradius: MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details ARGthe values input to this function=cyl.x,cyl.y FUNCthe function you wish to evaluate=sqrt(x*x+y*y) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO

# --- (2) DESCRIPTORS --- 

The MATHEVAL action with label radius calculates the following quantities:
 Quantity   
 Description  
radius.value
an arbitrary functionL1: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=l1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.25 NN=6 MM=10 D_MAX=1.0 NOSTRETCH} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=1.4 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=5   
The COORDINATION action with label L1 calculates the following quantities:
 Quantity   
 Description  
L1.value
the value of the coordinationL2: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=l2 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.25 NN=6 MM=10 D_MAX=1.0 NOSTRETCH} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=1.4 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=5   
The COORDINATION action with label L2 calculates the following quantities:
 Quantity   
 Description  
L2.value
the value of the coordinationL3: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=l3 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.25 NN=6 MM=10 D_MAX=1.0 NOSTRETCH} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=1.4 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=5   
The COORDINATION action with label L3 calculates the following quantities:
 Quantity   
 Description  
L3.value
the value of the coordinationL4: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=l4 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.25 NN=6 MM=10 D_MAX=1.0 NOSTRETCH} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=1.4 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=5   
The COORDINATION action with label L4 calculates the following quantities:
 Quantity   
 Description  
L4.value
the value of the coordinationV1: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=v1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.25 NN=2 MM=6 D_MAX=1.0 NOSTRETCH} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=1.4 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=5    
The COORDINATION action with label V1 calculates the following quantities:
 Quantity   
 Description  
V1.value
the value of the coordinationV2: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=v2 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.25 NN=2 MM=6 D_MAX=1.0 NOSTRETCH} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=1.4 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=5    
The COORDINATION action with label V2 calculates the following quantities:
 Quantity   
 Description  
V2.value
the value of the coordinationV3: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=v3 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.25 NN=2 MM=6 D_MAX=1.0 NOSTRETCH} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=1.4 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=5    
The COORDINATION action with label V3 calculates the following quantities:
 Quantity   
 Description  
V3.value
the value of the coordinationV4: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=v4 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.25 NN=2 MM=6 D_MAX=1.0 NOSTRETCH} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=1.4 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=5    
The COORDINATION action with label V4 calculates the following quantities:
 Quantity   
 Description  
V4.value
the value of the coordinationV5: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=v5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.25 NN=2 MM=6 D_MAX=1.0 NOSTRETCH} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=1.4 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=5    
The COORDINATION action with label V5 calculates the following quantities:
 Quantity   
 Description  
V5.value
the value of the coordinationV6: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=v6 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.25 NN=2 MM=6 D_MAX=1.0 NOSTRETCH} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=1.4 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=5    
The COORDINATION action with label V6 calculates the following quantities:
 Quantity   
 Description  
V6.value
the value of the coordinationV7: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=v7 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.25 NN=2 MM=6 D_MAX=1.0 NOSTRETCH} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=1.4 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=5    
The COORDINATION action with label V7 calculates the following quantities:
 Quantity   
 Description  
V7.value
the value of the coordinationV8: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=v8 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.25 NN=2 MM=6 D_MAX=1.0 NOSTRETCH} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=1.4 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=5

The COORDINATION action with label V8 calculates the following quantities:
 Quantity   
 Description  
V8.value
the value of the coordinationd1: MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details ARGthe values input to this function=L1 FUNCthe function you wish to evaluate=(x/2.5)-1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO  #normalized descriptors
The MATHEVAL action with label d1 calculates the following quantities:
 Quantity   
 Description  
d1.value
an arbitrary functiond2: MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details ARGthe values input to this function=L2 FUNCthe function you wish to evaluate=(x/2.5)-1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
The MATHEVAL action with label d2 calculates the following quantities:
 Quantity   
 Description  
d2.value
an arbitrary functiond3: MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details ARGthe values input to this function=L3 FUNCthe function you wish to evaluate=(x/2.5)-1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
The MATHEVAL action with label d3 calculates the following quantities:
 Quantity   
 Description  
d3.value
an arbitrary functiond4: MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details ARGthe values input to this function=L4 FUNCthe function you wish to evaluate=(x/2.5)-1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
The MATHEVAL action with label d4 calculates the following quantities:
 Quantity   
 Description  
d4.value
an arbitrary functiond5: MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details ARGthe values input to this function=V1 FUNCthe function you wish to evaluate=(x/2.8)-1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
The MATHEVAL action with label d5 calculates the following quantities:
 Quantity   
 Description  
d5.value
an arbitrary functiond6: MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details ARGthe values input to this function=V2 FUNCthe function you wish to evaluate=(x/2.8)-1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
The MATHEVAL action with label d6 calculates the following quantities:
 Quantity   
 Description  
d6.value
an arbitrary functiond7: MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details ARGthe values input to this function=V3 FUNCthe function you wish to evaluate=(x/2.8)-1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
The MATHEVAL action with label d7 calculates the following quantities:
 Quantity   
 Description  
d7.value
an arbitrary functiond8: MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details ARGthe values input to this function=V4 FUNCthe function you wish to evaluate=(x/2.8)-1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
The MATHEVAL action with label d8 calculates the following quantities:
 Quantity   
 Description  
d8.value
an arbitrary functiond9: MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details ARGthe values input to this function=V5 FUNCthe function you wish to evaluate=(x/2.8)-1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
The MATHEVAL action with label d9 calculates the following quantities:
 Quantity   
 Description  
d9.value
an arbitrary functiond10: MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details ARGthe values input to this function=V6 FUNCthe function you wish to evaluate=(x/2.8)-1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
The MATHEVAL action with label d10 calculates the following quantities:
 Quantity   
 Description  
d10.value
an arbitrary functiond11: MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details ARGthe values input to this function=V7 FUNCthe function you wish to evaluate=(x/2.8)-1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
The MATHEVAL action with label d11 calculates the following quantities:
 Quantity   
 Description  
d11.value
an arbitrary functiond12: MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details ARGthe values input to this function=V8 FUNCthe function you wish to evaluate=(x/2.8)-1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO

# --- (3) DEEP-LDA CV and other quantities ---

The MATHEVAL action with label d12 calculates the following quantities:
 Quantity   
 Description  
d12.value
an arbitrary functions: PYTORCH_MODELLoad a PyTorch model compiled with TorchScript. More details FILEFilename of the PyTorch compiled model=modelG3_OAH_a.pt ARGthe labels of the values from which the function is calculated=d1,d2,d3,d4,d5,d6,d7,d8,d9,d10,d11,d12  #NN output
The PYTORCH_MODEL action with label s calculates the following quantities:
 Quantity   
 Description  
s.node
Model outputssw: MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details ARGthe values input to this function=s.node-0 FUNCthe function you wish to evaluate=x+x^3 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO   #Deep-LDA CV

The MATHEVAL action with label sw calculates the following quantities:
 Quantity   
 Description  
sw.value
an arbitrary functionfunnel: MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details ARGthe values input to this function=radius,cyl.z VARthe names to give each of the arguments in the function=r,z FUNCthe function you wish to evaluate=(r+1.0*(-1.2+z))*step(-z+1.)+(r-0.2)*step(z-1.) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
The MATHEVAL action with label funnel calculates the following quantities:
 Quantity   
 Description  
funnel.value
an arbitrary functionUPPER_WALLSDefines a wall for the value of one or more collective variables, More details ATthe positions of the wall=0 ARGthe arguments on which the bias is acting=funnel KAPPAthe force constant for the wall=2000.0 LABELa label for the action so that its output can be referenced in the input to other actions=funnelwall  #funnel restraint
The UPPER_WALLS action with label funnelwall calculates the following quantities:
 Quantity   
 Description  
funnelwall.bias
the instantaneous value of the bias potential
funnelwall.force2
the instantaneous value of the squared force due to this bias potentialUPPER_WALLSDefines a wall for the value of one or more collective variables, More details ATthe positions of the wall=1.8 ARGthe arguments on which the bias is acting=cyl.z KAPPAthe force constant for the wall=4000.0 EXP the powers for the walls=2 LABELa label for the action so that its output can be referenced in the input to other actions=upper_wall  #upper limit of s_z

The UPPER_WALLS action with label upper_wall calculates the following quantities:
 Quantity   
 Description  
upper_wall.bias
the instantaneous value of the bias potential
upper_wall.force2
the instantaneous value of the squared force due to this bias potentialang: ANGLECalculate one or multiple angle/s. More details ATOMSthe list of atoms involved in this collective variable (either 3 or 4 atoms)=v3,v5,8,6   #angle of a ligand's axis with z
The ANGLE action with label ang calculates the following quantities:
 Quantity   
 Description  
ang.value
the ANGLE involving these atomscosang: MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details ARGthe values input to this function=ang FUNCthe function you wish to evaluate=cos(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO

The MATHEVAL action with label cosang calculates the following quantities:
 Quantity   
 Description  
cosang.value
an arbitrary functionene: ENERGYCalculate the total potential energy of the simulation box. More details

The ENERGY action with label ene calculates somethingGAMBESLThis action is not part of PLUMED and was included by using a LOAD command More details ...
 ARG=d1,d2,d3,d4,d5,d6,d7,d8,d9,d10,d11,d12,cyl.z
 NSTATES=2
 FILENAME=nstate
 LABEL=gambes
 PACE=500
 BIAS_CUTOFF
 CUTOFF=70
 STATIC_BIAS
 STATIC_FACTORS=1,0.1138
... GAMBESL

COMMITTORDoes a committor analysis. More details ...
  ARGthe labels of the values which is being used to define the committor surface=cyl.z,sw
  STRIDE the frequency with which the CVs are analyzed=10
  BASIN_LL1List of lower limits for basin #=1.1,2
  BASIN_UL1List of upper limits for basin #=2,3
... COMMITTOR


# --- (4) OPES  ---

PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=* STRIDE the frequency with which the quantities of interest should be output=1 FILEthe name of the file on which to output these quantities=COLVAR FMTthe format that should be used to output real numbers=%8.4f
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=d1,d2,d3,d4,d5,d6,d7,d8,d9,d10,d11,d12,cyl.z,gambes.bias STRIDE the frequency with which the quantities of interest should be output=250 FILEthe name of the file on which to output these quantities=COLVARNN FMTthe format that should be used to output real numbers=%8.4f
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=cyl.z,sw,gambes.* STRIDE the frequency with which the quantities of interest should be output=250 FILEthe name of the file on which to output these quantities=col_desc FMTthe format that should be used to output real numbers=%8.4f
ENDPLUMEDTerminate plumed input. More details