Project ID: plumID:21.009
Source: npt-committor/recross/plumed.inp
Originally used with PLUMED version: 2.6
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-compatibilityCOMMITTOR...Does a committor analysis. More detailsARG=coord.morethanthe input for this action is the scalar output from one or more other actionsSTRIDE=1the frequency with which the CVs are analyzedBASIN_LL1=0List of lower limits for basin #BASIN_UL1=19List of upper limits for basin #BASIN_LL2=19List of lower limits for basin #BASIN_UL2=120List of upper limits for basin #NOSTOPif true do not stop the simulation when reaching a basin but just keep track of itFILE=commit ... COMMITTORthe name of the file on which to output the reached basinFLUSHThis 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.morethanthe input for this action is the scalar output from one or more other actionsSTRIDE=2000the frequency with which the quantities of interest should be outputFILE=colvarthe name of the file on which to output these quantities