**Project ID:** plumID:19.045

**Source:** Walker_13/plumed.equi.inp

**Originally used with PLUMED version:** 2.3

**Stable:** zipped raw stdout - zipped raw stderr - stderr

**Master:** zipped raw stdout - zipped raw stderr - stderr

# Restart commandRESTARTActivate restart. More details

# UnitsUNITSThis command sets the internal units for the code. More detailsENERGY=eVthe units of energyLENGTH=Athe units of lengthsTIME=psthe units of time

# Water oxygens groupow: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=25205-60049:3the numerical indexes for the set of atoms in the group

# Position of the adsorbatep1:POSITIONCalculate the components of the position of an atom. More detailsATOM=1the atom numberNOPBCignore the periodic boundary conditions when calculating distances

# cation-water coordination noc1:COORDINATIONCalculate coordination numbers. More detailsGROUPA=13365First list of atomsGROUPB=Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)owD_0=2.1The d_0 parameter of the switching functionR_0=1.0The r_0 parameter of the switching functionNN=4The n parameter of the switching functionMM=10The m parameter of the switching function; 0 implies 2*NNNLISTUse a neighbor list to speed up the calculationNL_CUTOFF=7The cutoff for the neighbor listNL_STRIDE=20The frequency with which we are updating the atoms in the neighbor list

# Walls free energy - positionlwallp1x:LOWER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=the arguments on which the bias is actingp1.xAT=53.0the positions of the wallKAPPA=1the force constant for the wallEXP=2the powers for the wallsEPS=1the values for s_i in the expression for a wallOFFSET=0the offset for the start of the walluwallp1x:UPPER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=the arguments on which the bias is actingp1.xAT=72.0the positions of the wallKAPPA=1the force constant for the wallEXP=2the powers for the wallsEPS=1the values for s_i in the expression for a wallOFFSET=0the offset for the start of the walllwallp1y:LOWER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=the arguments on which the bias is actingp1.yAT=32.5the positions of the wallKAPPA=1the force constant for the wallEXP=2the powers for the wallsEPS=1the values for s_i in the expression for a wallOFFSET=0the offset for the start of the walluwallp1y:UPPER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=the arguments on which the bias is actingp1.yAT=39.0the positions of the wallKAPPA=1the force constant for the wallEXP=2the powers for the wallsEPS=1the values for s_i in the expression for a wallOFFSET=0the offset for the start of the walluwallp1z:UPPER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=the arguments on which the bias is actingp1.zAT=50.0the positions of the wallKAPPA=1the force constant for the wallEXP=4the powers for the wallsEPS=1the values for s_i in the expression for a wallOFFSET=0the offset for the start of the wall

# MetadynamicsMETAD...Used to performed metadynamics on one or more collective variables. This action has hidden defaults. More detailsLABEL=a label for the action so that its output can be referenced in the input to other actionsmtdARG=the input for this action is the scalar output from one or more other actionsp1.x,p1.z,c1SIGMA=0.2,0.2,0.2the widths of the Gaussian hillsPACE=1000000the frequency for hill additionHEIGHT=0.026the heights of the Gaussian hillsBIASFACTOR=10use well tempered metadynamics and use this bias factorTEMP=300the system temperature - this is only needed if you are doing well-tempered metadynamicsWALKERS_DIR=shared directory with the hills files from all the walkers../HILLS_DIRWALKERS_RSTRIDE=500stride for reading hills filesWALKERS_N=30number of walkersWALKERS_ID=13 ... METADwalker id

# Print CVPrint quantities to a file. More detailsARG=the input for this action is the scalar output from one or more other actionsp1.x,p1.y,p1.z,c1,lwallp1x.bias,uwallp1x.bias,lwallp1y.bias,uwallp1y.bias,uwallp1z.biasFILE=COLVARthe name of the file on which to output these quantitiesSTRIDE=1000 ... PRINTthe frequency with which the quantities of interest should be outputFLUSHThis command instructs plumed to flush all the open files with a user specified frequency. More detailsSTRIDE=1000the frequency with which all the open files should be flushed