Project ID: plumID:22.025
Source: p0.026/t0.8580-recross/plumed1.inp
Originally used with PLUMED version: 2.8
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
UNITSThis command sets the internal units for the code. More detailsNATURALuse natural unitsVOLUMECalculate the volume of the simulation box. More detailsLABEL=vola label for the action so that its output can be referenced in the input to other actionsCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=volthe input to this functionFUNC=x/17576the function you wish to evaluatePERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the functionLABEL=molvola label for the action so that its output can be referenced in the input to other actionsCOORDINATIONNUMBER...Calculate the coordination numbers of atoms so that you can then calculate functions of the distribution of More detailsLABEL=coorda label for the action so that its output can be referenced in the input to other actionsSPECIES=1-17576this keyword is used for colvars such as coordination numberSWITCH={RATIONAL R_0=1.6 D_MAX=2.5}the switching function that it used in the construction of the contact matrixLESS_THAN={RATIONAL R_0=5 D_MAX=7.5 NN=12}calculate the number of variables that are less than a certain target valueLOWMEM... COORDINATIONNUMBERthis flag does nothing and is present only to ensure back-compatibilityMOVINGRESTRAINT...Add a time-dependent, harmonic restraint on one or more variables. More detailsARG=coord.lessthanthe input for this action is the scalar output from one or more other actionsSTEP0=0This keyword appears multiple times as STEP$x$ with x=0,1,2,AT0=0AT$x$ is equal to the position of the restraint at time STEP$x$KAPPA0=1.0KAPPA$x$ is equal to the value of the force constants at time STEP$x$STEP1=100000This keyword appears multiple times as STEP$x$ with x=0,1,2,AT1=335AT$x$ is equal to the position of the restraint at time STEP$x$KAPPA1=1.0KAPPA$x$ is equal to the value of the force constants at time STEP$x$STEP2=200000This keyword appears multiple times as STEP$x$ with x=0,1,2,AT2=335AT$x$ is equal to the position of the restraint at time STEP$x$KAPPA2=1.0KAPPA$x$ is equal to the value of the force constants at time STEP$x$STRIDE=10the frequency with which the forces due to the bias should be calculatedLABEL=res ... MOVINGRESTRAINTa label for the action so that its output can be referenced in the input to other actionsFLUSHThis command instructs plumed to flush all the open files with a user specified frequency. More detailsSTRIDE=2000the frequency with which all the open files should be flushedPrint quantities to a file. More detailsARG=molvol,coord.lessthan,res.workthe input for this action is the scalar output from one or more other actionsSTRIDE=200the frequency with which the quantities of interest should be outputFILE=colvarthe name of the file on which to output these quantities