PLUMED-NEST-TEST-SITE

Project ID: plumID:21.013
Source: ch4-base/bend-sample/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

Click on the labels of the actions for more information on what each action computes

UNITSThis command sets the internal units for the code. More details LENGTHthe units of lengths=A TIMEthe units of time=fs ENERGYthe units of energy=kcal/mol

The UNITS action with label  calculates somethingANGLESCalculate functions of the distribution of angles. More details GROUPAA group of central atoms about which angles should be calculated=1 GROUPBWhen used in conjunction with GROUPA this keyword instructs plumed to calculate all distinct angles involving one atom from GROUPA and two atoms from GROUPB=2-5 BETWEENcalculate the number of values that are within a certain range. Options for this keyword are explained in the documentation for BETWEEN.={GAUSSIAN LOWER=0.5pi UPPER=0.7pi} SWITCHthe switching function specifies that only those bonds that have a length that is less than a certain threshold are considered={RATIONAL D_0=1.50 R_0=0.25} LABELa label for the action so that its output can be referenced in the input to other actions=ang

The ANGLES action with label ang calculates the following quantities:
 Quantity   
 Description  
ang.value
the ANGLE for each set of three atoms that were specified
ang.between
the number of colvars that have a value that lies in a particular intervalHISTOGRAMAccumulate the average probability density along a few CVs from a trajectory. More details ...
  ARGthe quantities that are being used to construct the histogram=ang.between
  GRID_MIN the lower bounds for the grid=1.0
  GRID_MAX the upper bounds for the grid=4.5
  GRID_BINthe number of bins for the grid=3500
  BANDWIDTHthe bandwidths for kernel density esimtation=0.005
  LABELa label for the action so that its output can be referenced in the input to other actions=targetdist
... HISTOGRAM

The HISTOGRAM action with label targetdist calculates the following quantities:
 Quantity   
 Description  
targetdist.value
the estimate of the histogram as a function of the argument that was obtainedDUMPGRIDOutput the function on the grid to a file with the PLUMED grid format. More details GRIDthe grid you would like to print (can also use ARG for specifying what is being printed)=targetdist FILE the file on which to write the grid=histo STRIDE the frequency with which the grid should be output to the file=500000

FLUSHThis command instructs plumed to flush all the open files with a user specified frequency. More details STRIDEthe frequency with which all the open files should be flushed=100000
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=ang.between STRIDE the frequency with which the quantities of interest should be output=50000 FILEthe name of the file on which to output these quantities=colvar