Project ID: plumID:21.020
Source: droplet/smd/plumed2.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 detailsLENGTH=Athe units of lengthsCOORDINATIONNUMBER...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=1-512this keyword is used for colvars such as coordination numberSWITCH={RATIONAL R_0=5.0 D_MAX=10.0}the switching function that it used in the construction of the contact matrixMORE_THAN={RATIONAL R_0=5.0 D_MAX=5.5}calculate the number of variables that are more 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.morethanthe 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=0.0AT$x$ 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=2000000This keyword appears multiple times as STEP$x$ with x=0,1,2,AT1=64.0AT$x$ 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$x$LABEL=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=200000the frequency with which all the open files should be flushedPrint quantities to a file. More detailsARG=coord.morethan,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