Project ID: plumID:22.017
Source: FES/plumed.dat
Originally used with PLUMED version: 2.8
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
# --- (1) ATOMS DEFINITIONS and ALIGNMENT ---
protein: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 detailsATOMS=1-3232the numerical indexes for the set of atoms in the groupWHOLEMOLECULESThis action is used to rebuild molecules that can become split by the periodic boundary conditions. More detailsENTITY0=proteinthe atoms that make up a molecule that you wish to alignFIT_TO_TEMPLATEThis action is used to align a molecule to a template. More detailsSTRIDE=1the frequency with which molecules are reassembledREFERENCE=fit_tem.pdba file in pdb format containing the reference structure and the atoms involved in the CVTYPE=OPTIMALthe manner in which RMSD alignment is performed
WO: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 detailsATOMS=3251-47362:3 # water moleculesthe numerical indexes for the set of atoms in the group
G: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 detailsATOMS=3236 #ligand selected atom H:the numerical indexes for the set of atoms in the groupGROUPDefine 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 detailsATOMS=2480 #Bindong pose selected atomthe numerical indexes for the set of atoms in the group
lig:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=3233,3236,3237,3240,3241,3243,3245,3247,3249 #Carbon and Nitrogen atoms of the ligandthe group of atoms that you are calculating the Gyration Tensor for
# Hydration spots v1:FIXEDATOMAdd a virtual atom in a fixed position. More detailsAT=3.710,3.472,4.707 v2:coordinates of the virtual atomFIXEDATOMAdd a virtual atom in a fixed position. More detailsAT=3.600,3.300,4.400 v3:coordinates of the virtual atomFIXEDATOMAdd a virtual atom in a fixed position. More detailsAT=3.731,3.025,3.992 v4:coordinates of the virtual atomFIXEDATOMAdd a virtual atom in a fixed position. More detailsAT=3.705,3.084,3.683 v5:coordinates of the virtual atomFIXEDATOMAdd a virtual atom in a fixed position. More detailsAT=3.883,3.174,3.461 v6:coordinates of the virtual atomFIXEDATOMAdd a virtual atom in a fixed position. More detailsAT=4.040,3.264,3.306 v7:coordinates of the virtual atomFIXEDATOMAdd a virtual atom in a fixed position. More detailsAT=4.239,3.319,3.236 v8:coordinates of the virtual atomFIXEDATOMAdd a virtual atom in a fixed position. More detailsAT=4.485,3.286,3.225 v9:coordinates of the virtual atomFIXEDATOMAdd a virtual atom in a fixed position. More detailsAT=4.701,3.182,3.332 v10:coordinates of the virtual atomFIXEDATOMAdd a virtual atom in a fixed position. More detailsAT=4.466,3.382,3.446 v11:coordinates of the virtual atomFIXEDATOMAdd a virtual atom in a fixed position. More detailsAT=4.461,3.424,3.659 v12:coordinates of the virtual atomFIXEDATOMAdd a virtual atom in a fixed position. More detailsAT=4.495,3.335,3.920 v13:coordinates of the virtual atomFIXEDATOMAdd a virtual atom in a fixed position. More detailsAT=4.295,3.430,3.876 v14:coordinates of the virtual atomFIXEDATOMAdd a virtual atom in a fixed position. More detailsAT=4.070,3.450,3.834 v15:coordinates of the virtual atomFIXEDATOMAdd a virtual atom in a fixed position. More detailsAT=3.887,3.241,3.875 v16:coordinates of the virtual atomFIXEDATOMAdd a virtual atom in a fixed position. More detailsAT=3.815,3.292,4.144coordinates of the virtual atom
# --- (2) DESCRIPTORS --- NG:COORDINATIONCalculate coordination numbers. More detailsGROUPA=GFirst list of atomsGROUPB=WOSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.25 NN=6 MM=10 D_MAX=0.6}This keyword is used if you want to employ an alternative to the continuous switching function defined aboveNLISTUse a neighbor list to speed up the calculationNL_CUTOFF=2.0The cutoff for the neighbor listNL_STRIDE=20 NH:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=HFirst list of atomsGROUPB=WOSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.35 NN=6 MM=10 D_MAX=0.8}This keyword is used if you want to employ an alternative to the continuous switching function defined aboveNLISTUse a neighbor list to speed up the calculationNL_CUTOFF=2.0The cutoff for the neighbor listNL_STRIDE=20The frequency with which we are updating the atoms in the neighbor list
cvwo1:COORDINATIONCalculate coordination numbers. More detailsGROUPA=v1First list of atomsGROUPB=WOSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.25 NN=2 MM=6 D_MAX=0.6}This keyword is used if you want to employ an alternative to the continuous switching function defined aboveNLISTUse a neighbor list to speed up the calculationNL_CUTOFF=2.0The cutoff for the neighbor listNL_STRIDE=20 cvwo2:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=v2First list of atomsGROUPB=WOSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.25 NN=2 MM=6 D_MAX=0.6}This keyword is used if you want to employ an alternative to the continuous switching function defined aboveNLISTUse a neighbor list to speed up the calculationNL_CUTOFF=2.0The cutoff for the neighbor listNL_STRIDE=20 cvwo3:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=v3First list of atomsGROUPB=WOSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.25 NN=2 MM=6 D_MAX=0.6}This keyword is used if you want to employ an alternative to the continuous switching function defined aboveNLISTUse a neighbor list to speed up the calculationNL_CUTOFF=2.0The cutoff for the neighbor listNL_STRIDE=20 cvwo4:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=v4First list of atomsGROUPB=WOSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.25 NN=2 MM=6 D_MAX=0.6}This keyword is used if you want to employ an alternative to the continuous switching function defined aboveNLISTUse a neighbor list to speed up the calculationNL_CUTOFF=2.0The cutoff for the neighbor listNL_STRIDE=20 cvwo5:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=v5First list of atomsGROUPB=WOSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.25 NN=2 MM=6 D_MAX=0.6}This keyword is used if you want to employ an alternative to the continuous switching function defined aboveNLISTUse a neighbor list to speed up the calculationNL_CUTOFF=2.0The cutoff for the neighbor listNL_STRIDE=20 cvwo6:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=v6First list of atomsGROUPB=WOSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.25 NN=2 MM=6 D_MAX=0.6}This keyword is used if you want to employ an alternative to the continuous switching function defined aboveNLISTUse a neighbor list to speed up the calculationNL_CUTOFF=2.0The cutoff for the neighbor listNL_STRIDE=20 cvwo7:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=v7First list of atomsGROUPB=WOSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.25 NN=2 MM=6 D_MAX=0.6}This keyword is used if you want to employ an alternative to the continuous switching function defined aboveNLISTUse a neighbor list to speed up the calculationNL_CUTOFF=2.0The cutoff for the neighbor listNL_STRIDE=20 cvwo8:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=v8First list of atomsGROUPB=WOSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.25 NN=2 MM=6 D_MAX=0.6}This keyword is used if you want to employ an alternative to the continuous switching function defined aboveNLISTUse a neighbor list to speed up the calculationNL_CUTOFF=2.0The cutoff for the neighbor listNL_STRIDE=20 cvwo9:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=v9First list of atomsGROUPB=WOSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.25 NN=2 MM=6 D_MAX=0.6}This keyword is used if you want to employ an alternative to the continuous switching function defined aboveNLISTUse a neighbor list to speed up the calculationNL_CUTOFF=2.0The cutoff for the neighbor listNL_STRIDE=20 cvwo10:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=v10First list of atomsGROUPB=WOSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.25 NN=2 MM=6 D_MAX=0.6}This keyword is used if you want to employ an alternative to the continuous switching function defined aboveNLISTUse a neighbor list to speed up the calculationNL_CUTOFF=2.0The cutoff for the neighbor listNL_STRIDE=20 cvwo11:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=v11First list of atomsGROUPB=WOSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.25 NN=2 MM=6 D_MAX=0.6}This keyword is used if you want to employ an alternative to the continuous switching function defined aboveNLISTUse a neighbor list to speed up the calculationNL_CUTOFF=2.0The cutoff for the neighbor listNL_STRIDE=20 cvwo12:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=v12First list of atomsGROUPB=WOSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.25 NN=2 MM=6 D_MAX=0.6}This keyword is used if you want to employ an alternative to the continuous switching function defined aboveNLISTUse a neighbor list to speed up the calculationNL_CUTOFF=2.0The cutoff for the neighbor listNL_STRIDE=20 cvwo13:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=v13First list of atomsGROUPB=WOSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.25 NN=2 MM=6 D_MAX=0.6}This keyword is used if you want to employ an alternative to the continuous switching function defined aboveNLISTUse a neighbor list to speed up the calculationNL_CUTOFF=2.0The cutoff for the neighbor listNL_STRIDE=20 cvwo14:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=v14First list of atomsGROUPB=WOSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.25 NN=2 MM=6 D_MAX=0.6}This keyword is used if you want to employ an alternative to the continuous switching function defined aboveNLISTUse a neighbor list to speed up the calculationNL_CUTOFF=2.0The cutoff for the neighbor listNL_STRIDE=20 cvwo15:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=v15First list of atomsGROUPB=WOSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.25 NN=2 MM=6 D_MAX=0.6}This keyword is used if you want to employ an alternative to the continuous switching function defined aboveNLISTUse a neighbor list to speed up the calculationNL_CUTOFF=2.0The cutoff for the neighbor listNL_STRIDE=20 cvwo16:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=v16First list of atomsGROUPB=WOSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.25 NN=2 MM=6 D_MAX=0.6}This keyword is used if you want to employ an alternative to the continuous switching function defined aboveNLISTUse a neighbor list to speed up the calculationNL_CUTOFF=2.0The cutoff for the neighbor listNL_STRIDE=20The frequency with which we are updating the atoms in the neighbor list
vwo1:MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=cvwo1the input to this functionFUNC=(x/1.5)-1.0the function you wish to evaluatePERIODIC=NO #normalized descriptors vwo2:if the output of your function is periodic then you should specify the periodicity of the functionMATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=cvwo2the input to this functionFUNC=(x/1.5)-1.0the function you wish to evaluatePERIODIC=NO vwo3:if the output of your function is periodic then you should specify the periodicity of the functionMATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=cvwo3the input to this functionFUNC=(x/1.5)-1.0the function you wish to evaluatePERIODIC=NO vwo4:if the output of your function is periodic then you should specify the periodicity of the functionMATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=cvwo4the input to this functionFUNC=(x/1.5)-1.0the function you wish to evaluatePERIODIC=NO vwo5:if the output of your function is periodic then you should specify the periodicity of the functionMATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=cvwo5the input to this functionFUNC=(x/1.5)-1.0the function you wish to evaluatePERIODIC=NO vwo6:if the output of your function is periodic then you should specify the periodicity of the functionMATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=cvwo6the input to this functionFUNC=(x/1.5)-1.0the function you wish to evaluatePERIODIC=NO vwo7:if the output of your function is periodic then you should specify the periodicity of the functionMATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=cvwo7the input to this functionFUNC=(x/1.5)-1.0the function you wish to evaluatePERIODIC=NO vwo8:if the output of your function is periodic then you should specify the periodicity of the functionMATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=cvwo8the input to this functionFUNC=(x/1.5)-1.0the function you wish to evaluatePERIODIC=NO vwo9:if the output of your function is periodic then you should specify the periodicity of the functionMATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=cvwo9the input to this functionFUNC=(x/1.5)-1.0the function you wish to evaluatePERIODIC=NO vwo10:if the output of your function is periodic then you should specify the periodicity of the functionMATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=cvwo10the input to this functionFUNC=(x/1.5)-1.0the function you wish to evaluatePERIODIC=NO vwo11:if the output of your function is periodic then you should specify the periodicity of the functionMATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=cvwo11the input to this functionFUNC=(x/1.5)-1.0the function you wish to evaluatePERIODIC=NO vwo12:if the output of your function is periodic then you should specify the periodicity of the functionMATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=cvwo12the input to this functionFUNC=(x/1.5)-1.0the function you wish to evaluatePERIODIC=NO vwo13:if the output of your function is periodic then you should specify the periodicity of the functionMATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=cvwo13the input to this functionFUNC=(x/1.5)-1.0the function you wish to evaluatePERIODIC=NO vwo14:if the output of your function is periodic then you should specify the periodicity of the functionMATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=cvwo14the input to this functionFUNC=(x/1.5)-1.0the function you wish to evaluatePERIODIC=NO vwo15:if the output of your function is periodic then you should specify the periodicity of the functionMATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=cvwo15the input to this functionFUNC=(x/1.5)-1.0the function you wish to evaluatePERIODIC=NO vwo16:if the output of your function is periodic then you should specify the periodicity of the functionMATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=cvwo16the input to this functionFUNC=(x/1.5)-1.0the function you wish to evaluatePERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the function
FG:MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=NGthe input to this functionFUNC=(x/1.5)-1.0the function you wish to evaluatePERIODIC=NO FH:if the output of your function is periodic then you should specify the periodicity of the functionMATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=NHthe input to this functionFUNC=(x/2.5)-1.0the function you wish to evaluatePERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the function
# ---(3) Funnel --- cyl:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=v14,ligthe pair of atom that we are calculating the distance betweenCOMPONENTSradius:calculate the x, y and z components of the distance separately and store them as labelMATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=cyl.x,cyl.ythe input to this functionVAR=x,ythe names to give each of the arguments in the functionFUNC=sqrt(x*x+y*ythe function you wish to evaluatePERIODIC=NO funnel:if the output of your function is periodic then you should specify the periodicity of the functionMATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=radius,cyl.zthe input to this functionVAR=r,zthe names to give each of the arguments in the functionFUNC=(r+0.5*(-1.6+z))*step(-z+1.2)+(r-0.2)*step(z-1.2the function you wish to evaluatePERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the functionUPPER_WALLSDefines a wall for the value of one or more collective variables, More detailsAT=0the positions of the wallARG=funnelthe arguments on which the bias is actingKAPPA=10000.0the force constant for the wallLABEL=funnelwalla label for the action so that its output can be referenced in the input to other actions
# ---(4) Wall on distance to prevent exit of ligandLOWER_WALLSDefines a wall for the value of one or more collective variables, More detailsAT=0.2the positions of the wallARG=cyl.zthe arguments on which the bias is actingKAPPA=5000.0the force constant for the wallEXP=2the powers for the wallsLABEL=lower_wall_za label for the action so that its output can be referenced in the input to other actionsUPPER_WALLSDefines a wall for the value of one or more collective variables, More detailsAT=2.5the positions of the wallARG=cyl.zthe arguments on which the bias is actingKAPPA=5000.0the force constant for the wallEXP=2the powers for the wallsLABEL=upper_wall_za label for the action so that its output can be referenced in the input to other actions
# ---(5) This rmsd restricts the CA momevement of the entire protein rmsdINIT:RMSDCalculate the RMSD with respect to a reference structure. More detailsREFERENCE=fit_tem.pdba file in pdb format containing the reference structure and the atoms involved in the CVTYPE=OPTIMALthe manner in which RMSD alignment is performedUPPER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=rmsdINITthe arguments on which the bias is actingAT=0.09the positions of the wallKAPPA=420000the force constant for the wallEXP=2the powers for the wallsOFFSET=0the offset for the start of the wallLABEL=rmsdwallINITa label for the action so that its output can be referenced in the input to other actions
# --- (6) DEEP-LDA CV --- s:PYTORCH_MODELLoad a PyTorch model compiled with TorchScript. More detailsFILE=CV_16V_G_H_1.ptFilename of the PyTorch compiled modelARG=vwo14,vwo3,vwo5,vwo9,vwo7,vwo10,vwo12,vwo11,vwo6,vwo2,vwo16,vwo1,vwo15,vwo8,vwo13,vwo4,FG,FH sw:the input for this action is the scalar output from one or more other actionsMATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=s.node-0the input to this functionFUNC=x+x^3the function you wish to evaluatePERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the functionUPPER_WALLSDefines a wall for the value of one or more collective variables, More detailsAT=3.0the positions of the wallARG=swthe arguments on which the bias is actingKAPPA=4000.0the force constant for the wallEXP=2the powers for the wallsLABEL=upper_swa label for the action so that its output can be referenced in the input to other actionsLOWER_WALLSDefines a wall for the value of one or more collective variables, More detailsAT=-3.0the positions of the wallARG=swthe arguments on which the bias is actingKAPPA=5000.0the force constant for the wallEXP=2the powers for the wallsLABEL=lower_swa label for the action so that its output can be referenced in the input to other actions
# --- (7) DEEP-TICA CV ---
t:PYTORCH_MODELLoad a PyTorch model compiled with TorchScript. More detailsFILE=deeptica_all_lag_0.07model_all.ptFilename of the PyTorch compiled modelARG=vwo14,vwo3,vwo5,vwo9,vwo7,vwo10,vwo12,vwo11,vwo6,vwo2,vwo16,vwo1,vwo15,vwo8,vwo13,vwo4,FG,FH st:the input for this action is the scalar output from one or more other actionsMATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=t.node-0the input to this functionFUNC=1*xthe function you wish to evaluatePERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the function
# --- (8) OPES ---OPES_METAD...On-the-fly probability enhanced sampling with metadynamics-like target distribution. More detailsLABEL=opesa label for the action so that its output can be referenced in the input to other actionsARG=cyl.z,swthe input for this action is the scalar output from one or more other actionsFILE=../Kernels.dataa file in which the list of all deposited kernels is storedSTATE_RFILE=../compressed.Kernelsread from this file the compressed kernels and all the info needed to RESTART the simulationSTATE_WFILE=../compressed.Kernelswrite to this file the compressed kernels and all the info needed to RESTART the simulationPACE=500the frequency for kernel depositionBARRIER=50the free energy barrier to be overcomeRESTART=NOallows per-action setting of restart (YES/NO/AUTO)STATE_WSTRIDE=5000number of MD steps between writing the STATE_WFILEWALKERS_MPI... OPES_METADswitch on MPI version of multiple walkersPrint quantities to a file. More detailsARGthe input for this action is the scalar output from one or more other actionsSTRIDE=250the frequency with which the quantities of interest should be outputFILE=COLVAR_allthe name of the file on which to output these quantitiesFMT=%8.4fthe format that should be used to output real numbers