Project ID: plumID:22.001
Source: ves_md_linearexpansion/2d-wolfe_quapp_rotated/plumed_splines.dat
Originally used with PLUMED version: 2.8
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 onv2.10
tested onmaster
#SETTINGS NREPLICAS=2
UNITS
This command sets the internal units for the code. More details
NATURAL
use natural units
p:
POSITION
Calculate the components of the position of an atom. More details
ATOM
the atom number
=1 ene:
ENERGY
Calculate the total potential energy of the simulation box. More details

td_uni:
TD_UNIFORM
Uniform target distribution (static). More details

# Basissets
BF_CUBIC_B_SPLINES
Cubic B spline basis functions. More details
...
ORDER
The order of the basis function expansion
=18
MINIMUM
The minimum of the interval on which the basis functions are defined
=-3
MAXIMUM
The maximum of the interval on which the basis functions are defined
=+3
LABEL
a label for the action so that its output can be referenced in the input to other actions
=bf1 ... BF_CUBIC_B_SPLINES
# expansion for x
VES_LINEAR_EXPANSION
Linear basis set expansion bias. More details
...
ARG
the labels of the scalars on which the bias will act
=p.x
BASIS_FUNCTIONS
the label of the one dimensional basis functions that should be used
=bf1
LABEL
a label for the action so that its output can be referenced in the input to other actions
=b1
TEMP
the system temperature - this is needed if the MD code does not pass the temperature to PLUMED
=1
GRID_BINS
the number of bins used for the grid
=300
TARGET_DISTRIBUTION
the label of the target distribution to be used
=td_uni ... VES_LINEAR_EXPANSION
OPT_ADAM
Adaptive moment estimation (ADAM) optimizer. This action has hidden defaults. More details
...
BIAS
the label of the VES bias to be optimized
=b1
STRIDE
the frequency of updating the coefficients given in the number of MD steps
=500
LABEL
a label for the action so that its output can be referenced in the input to other actions
=o1
STEPSIZE
the step size used for the optimization
=0.005
FES_OUTPUT
how often the FES(s) should be written out to file
=100
BIAS_OUTPUT
how often the bias(es) should be written out to file
=500
COEFFS_OUTPUT
how often the coefficients should be written to file
=10 ... OPT_ADAM

PRINT
Print quantities to a file. More details
ARG
the labels of the values that you would like to print to the file
FILE
the name of the file on which to output these quantities
=colvar.data
FMT
the format that should be used to output real numbers
=%8.4f
STRIDE
the frequency with which the quantities of interest should be output
=100