Project ID: plumID:19.080
Source: ohco2/symm-sample/plumed.inp
Originally used with PLUMED version: 2.4.1
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
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=1
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=2
R_0
The r_0 parameter of the switching function
=1.15
NN
The n parameter of the switching function
=12
LABEL
a label for the action so that its output can be referenced in the input to other actions
=d1
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=1
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=3
R_0
The r_0 parameter of the switching function
=1.15
NN
The n parameter of the switching function
=12
LABEL
a label for the action so that its output can be referenced in the input to other actions
=d2
COMBINE
Calculate a polynomial combination of a set of other variables. More details
ARG
the input to this function
=d1,d2
COEFFICIENTS
the coefficients of the arguments in your function
=0.5,0.5
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
LABEL
a label for the action so that its output can be referenced in the input to other actions
=nm
HISTOGRAM
Accumulate the average probability density along a few CVs from a trajectory. More details
...
ARG
the quantity that is being averaged
=nm
GRID_MIN
the lower bounds for the grid
=0.0
GRID_MAX
the upper bounds for the grid
=1.0
GRID_BIN
the number of bins for the grid
=500
BANDWIDTH
the bandwidths for kernel density esimtation
=0.01
LABEL
a label for the action so that its output can be referenced in the input to other actions
=hh ... HISTOGRAM
CONVERT_TO_FES
Convert a histogram to a free energy surface. More details
GRID
the histogram that you would like to convert into a free energy surface (old syntax)
=hh
TEMP
the temperature at which you are operating
=300
LABEL
a label for the action so that its output can be referenced in the input to other actions
=ff
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)
=hh
FILE
the file on which to write the grid
=histo
STRIDE
the frequency with which the grid should be output to the file
=40000
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)
=ff
FILE
the file on which to write the grid
=fes
STRIDE
the frequency with which the grid should be output to the file
=40000
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
=200
PRINT
Print quantities to a file. More details
ARG
the input for this action is the scalar output from one or more other actions
=nm
STRIDE
the frequency with which the quantities of interest should be output
=200
FILE
the name of the file on which to output these quantities
=colvar