**Project ID:** plumID:23.036

**Source:** aq/plumed.dat

**Originally used with PLUMED version:** 2.8.1

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

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

#spib_learned_cv # #RESTARTq6:Q6Calculate sixth order Steinhardt parameters. This action is a shortcut and it has hidden defaults. More detailsR_0=0.33The r_0 parameter of the switching functionSPECIESA=1-256this keyword is used for colvars such as the coordination numberSPECIESB=257-512this keyword is used for colvars such as the coordination numberMEANcalculate the mean of all the quantitiesLOWMEMthis flag does nothing and is present only to ensure back-compatibilityq4:Q4Calculate fourth order Steinhardt parameters. This action is a shortcut and it has hidden defaults. More detailsR_0=0.33The r_0 parameter of the switching functionSPECIESA=1-256this keyword is used for colvars such as the coordination numberSPECIESB=257-512this keyword is used for colvars such as the coordination numberMEANcalculate the mean of all the quantitiesLOWMEMthis flag does nothing and is present only to ensure back-compatibilityene:ENERGYCalculate the total potential energy of the simulation box. More detailsvol:VOLUMECalculate the volume of the simulation box. More detailsCOMBINE...Calculate a polynomial combination of a set of other variables. More detailsLABEL=a label for the action so that its output can be referenced in the input to other actionsenthalpyARG=the input to this functionene,volCOEFFICIENTS=1.0,0.060221409the coefficients of the arguments in your functionPERIODIC=NO ... COMBINEif the output of your function is periodic then you should specify the periodicity of the functionCOMBINE...Calculate a polynomial combination of a set of other variables. More detailsLABEL=a label for the action so that its output can be referenced in the input to other actionshARG=the input to this functionenthalpyPOWERS=1the powers to which you are raising each of the arguments in your functionCOEFFICIENTS=0.00926the coefficients of the arguments in your functionPERIODIC=NO ... COMBINEif the output of your function is periodic then you should specify the periodicity of the functionCOORDINATIONNUMBER...Calculate the coordination numbers of atoms so that you can then calculate functions of the distribution of This action is a shortcut. More detailsSWITCH={RATIONAL R_0=0.33 D_MAX=0.6}the switching function that it used in the construction of the contact matrixSPECIESA=1-256this keyword is used for colvars such as the coordination numberSPECIESB=257-512this keyword is used for colvars such as the coordination numberMEANcalculate the mean of all the quantitiesMOMENTS=2the list of moments that you would like to calculateMORE_THAN1={RATIONAL R_0=4.0}calculate the number of variables that are more than a certain target valueMORE_THAN2={RATIONAL R_0=5.0}calculate the number of variables that are more than a certain target valueLABEL=a label for the action so that its output can be referenced in the input to other actionscnLOWMEM... COORDINATIONNUMBERthis flag does nothing and is present only to ensure back-compatibilitycv1_l:COMBINECalculate a polynomial combination of a set of other variables. More detailsARG=the input to this functionq4.mean,q6.mean,cn.mean,cn.moment-2,cn.morethan-1,cn.morethan-2,hCOEFFICIENTS=0.676064,-0.720446,-1.56094,0.706886,-0.030074,-0.0025326,6.20144e-05the coefficients of the arguments in your functionPERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the functioncv2_l:COMBINECalculate a polynomial combination of a set of other variables. More detailsARG=the input to this functionq4.mean,q6.mean,cn.mean,cn.moment-2,cn.morethan-1,cn.morethan-2,hCOEFFICIENTS=-2.00895,1.89549,-3.15277,-0.432,0.00841427,0.0416259,-0.00289463the coefficients of the arguments in your functionif the output of your function is periodic then you should specify the periodicity of the functioncv1: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 functioncv1_lFUNC=x+2.809855the function you wish to evaluateif the output of your function is periodic then you should specify the periodicity of the functioncv2: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 functioncv2_lFUNC=x-3.756015the function you wish to evaluateif the output of your function is periodic then you should specify the periodicity of the functionmetad:METADUsed to performed metadynamics on one or more collective variables. This action has hidden defaults. More detailsARG=the input for this action is the scalar output from one or more other actionscv1,cv2SIGMA=0.15,0.24the widths of the Gaussian hillsHEIGHT=5the heights of the Gaussian hillsPACE=1000the frequency for hill additionBIASFACTOR=100use well tempered metadynamics and use this bias factorTEMP=300the system temperature - this is only needed if you are doing well-tempered metadynamicsGRID_MIN=-4.5,-7the lower bounds for the gridGRID_MAX=3,5the upper bounds for the gridCALC_RCTcalculate the c(t) reweighting factor and use that to obtain the normalized bias [rbias=bias-rct]Print quantities to a file. More detailsARG=the input for this action is the scalar output from one or more other actionscv1,cv2,q4.mean,q6.mean,cn.mean,cn.moment-2,cn.morethan-1,cn.morethan-2,h,metad.bias,metad.rbiasFILE=COLVARthe name of the file on which to output these quantitiesSTRIDE=100the frequency with which the quantities of interest should be output