**Project ID:** plumID:19.081

**Source:** Al/03_BCC/plumed.dat

**Originally used with PLUMED version:** 2.6-dev

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

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

# vim:ft=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details.RESTARTActivate restart. More detailsLOADLoads a library, possibly defining new actions. More detailsFILE=file to be loaded../../RefCV.cppenergy:ENERGYCalculate the total potential energy of the simulation box. More detailsvol:VOLUMECalculate the volume of the simulation box. More detailsREFCV... SPECIES=1-250 SIGMA=0.045 LATTICE_CONSTANTS=0.3 CRYSTAL_STRUCTURE=BCC LABEL=This action is not part of PLUMED and was included by using a LOAD command More detailsrefcvMORE_THAN={RATIONAL R_0=0.5 NN=12 MM=24} MEAN ... REFCV

# Construct a bias potential using VES # # Basis functionsbf1:BF_LEGENDRELegendre polynomials basis functions. More detailsORDER=8The order of the basis function expansionMINIMUM=-76000The minimum of the interval on which the basis functions are definedMAXIMUM=-50000The maximum of the interval on which the basis functions are definedbf2:BF_LEGENDRELegendre polynomials basis functions. More detailsORDER=8The order of the basis function expansionMINIMUM=2.8The minimum of the interval on which the basis functions are definedMAXIMUM=4.2The maximum of the interval on which the basis functions are definedbf3:BF_LEGENDRELegendre polynomials basis functions. More detailsORDER=8The order of the basis function expansionMINIMUM=0.0The minimum of the interval on which the basis functions are definedMAXIMUM=250.0The maximum of the interval on which the basis functions are defined

# Target distributionTD_MULTITHERMAL_MULTIBARIC...Multithermal-multibaric target distribution (dynamic). More detailsLABEL=a label for the action so that its output can be referenced in the input to other actionstd_multitpMIN_PRESSURE=12044.281714Minimum pressureMAX_PRESSURE=24088.563428Maximum pressureMIN_TEMP=1800.0Minimum energyMAX_TEMP=2400.0Maximum energyPRESSURE=18066.422571Target pressure of the barostat used in the MD engineSIGMA=500.0,0.05,10.0The standard deviation parameters of the Gaussian kernels used for smoothing the target distributionTHRESHOLD=20Maximum exploration free energy in kTSTEPS_TEMP=20Number of temperature stepsSTEPS_PRESSURE=20 ... TD_MULTITHERMAL_MULTIBARICNumber of pressure steps

# ExpansionVES_LINEAR_EXPANSION...Linear basis set expansion bias. More detailsARG=the input for this action is the scalar output from one or more other actionsenergy,vol,refcv.morethanBASIS_FUNCTIONS=the label of the one dimensional basis functions that should be usedbf1,bf2,bf3TEMP=2000.0the system temperature - this is needed if the MD code does not pass the temperature to PLUMEDGRID_BINS=40,40,40the number of bins used for the gridTARGET_DISTRIBUTION=the label of the target distribution to be usedtd_multitpLABEL=a label for the action so that its output can be referenced in the input to other actionsb1... VES_LINEAR_EXPANSION

# Optimization algorithmOPT_DUMMY...Dummy optimizer for debugging. More detailsBIAS=the label of the VES bias to be optimizedb1STRIDE=500the frequency of updating the coefficients given in the number of MD stepsLABEL=a label for the action so that its output can be referenced in the input to other actionso1COEFFS_OUTPUT=10 ... OPT_DUMMYhow often the coefficients should be written to fileQ6Calculate sixth order Steinhardt parameters. More detailsSPECIES=1-250this keyword is used for colvars such as coordination numberSWITCH={CUBIC D_0=0.25 D_MAX=0.35}the switching function that it used in the construction of the contact matrixVMEANcalculate the norm of the mean vectorLABEL=a label for the action so that its output can be referenced in the input to other actionsq6diff:MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=the input to this functionq6.vmean,refcv.meanFUNC=(x-0.0652)/(0.4167-0.0652)-(y-0.3232)/(0.7579-0.3232the 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 detailsARG=the arguments on which the bias is actingdiffAT=0.05the positions of the wallKAPPA=500000the force constant for the wallEXP=2the powers for the wallsLABEL=a label for the action so that its output can be referenced in the input to other actionsuwallPrint quantities to a file. More detailsARGthe input for this action is the scalar output from one or more other actionsFILE=COLVARthe name of the file on which to output these quantitiesSTRIDE=500the frequency with which the quantities of interest should be output