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
tested onv2.9
tested onmaster
UNITS
This command sets the internal units for the code. More details
LENGTH
the units of lengths
=A
TIME
the units of time
=fs
ENERGY
the units of energy
=kcal/mol
ANGLES
Calculate an angle. More details
GROUPA
A group of central atoms about which angles should be calculated
=1
GROUPB
When 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
BETWEEN
calculate the number of values that are within a certain range
={GAUSSIAN LOWER=0.5pi UPPER=0.7pi}
SWITCH
the 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}
LABEL
a label for the action so that its output can be referenced in the input to other actions
=ang
HISTOGRAM
Accumulate the average probability density along a few CVs from a trajectory. More details
...
ARG
the quantity that is being averaged
=ang.between
GRID_MIN
the lower bounds for the grid
=1.0
GRID_MAX
the upper bounds for the grid
=4.5
GRID_BIN
the number of bins for the grid
=3500
BANDWIDTH
the bandwidths for kernel density esimtation
=0.005
LABEL
a label for the action so that its output can be referenced in the input to other actions
=targetdist ... HISTOGRAM
DUMPGRID
Output the function on the grid to a file with the PLUMED grid format. More details
GRID
the 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
FLUSH
This command instructs plumed to flush all the open files with a user specified frequency. More details
STRIDE
the frequency with which all the open files should be flushed
=100000
PRINT
Print quantities to a file. More details
ARG
the input for this action is the scalar output from one or more other actions
=ang.between
STRIDE
the frequency with which the quantities of interest should be output
=50000
FILE
the name of the file on which to output these quantities
=colvar