**Project ID:** plumID:19.081

**Source:** Al/01_References/Bcc-Fcc/BainTransformation/Example/1500K-30GPa/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 detailsenergy:ENERGYCalculate the total potential energy of the simulation box. More detailsvol:VOLUMECalculate the volume of the simulation box. More detailscell:CELLCalculate the components of the simulation cell More detailslambda1: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 functioncell.czFUNC=(x/4-0.378810046139)/(0.296244982844-0.378810046139the function you wish to evaluatePERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the functionlambda2: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 functioncell.axFUNC=(x/4-0.378810046139)/(sqrt(2)*0.296244982844-0.378810046139the function you wish to evaluatePERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the functiondiff: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 functionlambda1,lambda2FUNC=(x-y)*(x-ythe function you wish to evaluatePERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the function

# Construct a bias potential using VES # # Basis functionsbf1:BF_LEGENDRELegendre polynomials basis functions. More detailsORDER=20The order of the basis function expansionMINIMUM=-0.5The minimum of the interval on which the basis functions are definedMAXIMUM=1.5The maximum of the interval on which the basis functions are defined

# Target distributiontd_welltemp:TD_WELLTEMPEREDWell-tempered target distribution (dynamic). More detailsBIASFACTOR=15The bias factor used for the well-tempered distribution

# ExpansionVES_LINEAR_EXPANSION...Linear basis set expansion bias. More detailsARG=the input for this action is the scalar output from one or more other actionslambda1BASIS_FUNCTIONS=the label of the one dimensional basis functions that should be usedbf1TEMP=1500.0the system temperature - this is needed if the MD code does not pass the temperature to PLUMEDGRID_BINS=300the number of bins used for the gridTARGET_DISTRIBUTION=the label of the target distribution to be usedtd_welltempLABEL=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. This action has hidden defaults. 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 filewall1:UPPER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=the arguments on which the bias is actinglambda1AT=1the positions of the wallEXP=2the powers for the wallsKAPPA=10000the force constant for the wallwall2:LOWER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=the arguments on which the bias is actinglambda1AT=0the positions of the wallEXP=2the powers for the wallsKAPPA=10000the force constant for the wallwall3:UPPER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=the arguments on which the bias is actingdiffAT=0the positions of the wallEXP=2the powers for the wallsKAPPA=10000the force constant for the wallPrint 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