Project ID: plumID:22.032
Source: plumed.dat
Originally used with PLUMED version: 2.7
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 onv2.8
tested onmaster
PATHMSD
This Colvar calculates path collective variables. More details
REFERENCE
the pdb is needed to provide the various milestones
=path.pdb
LAMBDA
the lambda parameter is needed for smoothing, is in the units of plumed
=1498
NEIGH_STRIDE
how often the neighbor list needs to be calculated in time units
=4
NEIGH_SIZE
size of the neighbor list
=8
LABEL
a label for the action so that its output can be referenced in the input to other actions
=path
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input for this action is the scalar output from one or more other actions
=path.zzz
FUNC
the function you wish to evaluate
=sqrt(x
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
=path_z
DRR
Used to performed extended-system adaptive biasing force(eABF) More details
ARG
the input for this action is the scalar output from one or more other actions
=path.sss
FULLSAMPLES
number of samples in a bin prior to application of the ABF
=2000
GRID_MIN
the lower bounds for the grid (GRID_BIN or GRID_SPACING should be specified)
=1
GRID_MAX
the upper bounds for the grid (GRID_BIN or GRID_SPACING should be specified)
=49
GRID_SPACING
the approximate grid spacing (to be used as an alternative or together with GRID_BIN)
=0.1
TEMP
the system temperature - needed when FRICTION is present
=310
FRICTION
add a friction to the variable, similar to extended Langevin Damping in Colvars
=8.0
TAU
specifies relaxation time on each of variables are, similar to extended Time Constant in Colvars
=0.5
TEXTOUTPUT
use text output for grad and count files instead of boost::serialization binary output
OUTPUTFREQ
write results to a file every N steps
=200000
HISTORYFREQ
save history to a file every N steps
=2000000
LABEL
a label for the action so that its output can be referenced in the input to other actions
=drr
METAD
Used to performed metadynamics on one or more collective variables. More details
ARG
the input for this action is the scalar output from one or more other actions
=drr.path.sss_fict
SIGMA
the widths of the Gaussian hills
=0.5
HEIGHT
the heights of the Gaussian hills
=1.8
PACE
the frequency for hill addition
=500
GRID_MIN
the lower bounds for the grid
=0
GRID_MAX
the upper bounds for the grid
=50
GRID_SPACING
the approximate grid spacing (to be used as an alternative or together with GRID_BIN)
=0.1
BIASFACTOR
use well tempered metadynamics and use this bias factor
=20
TEMP
the system temperature - this is only needed if you are doing well-tempered metadynamics
=310
FILE
a file in which the list of added hills is stored
=HILLS
LABEL
a label for the action so that its output can be referenced in the input to other actions
=metad
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input for this action is the scalar output from one or more other actions
=path_z
FUNC
the function you wish to evaluate
=(0.27-x)^-1
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
=uwz_arg
BIASVALUE
Takes the value of one variable and use it as a bias More details
ARG
the input for this action is the scalar output from one or more other actions
=uwz_arg
LABEL
a label for the action so that its output can be referenced in the input to other actions
=uw_path_z
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input for this action is the scalar output from one or more other actions
=path.sss
FUNC
the function you wish to evaluate
=(49-x)^-1
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
=uws_arg
BIASVALUE
Takes the value of one variable and use it as a bias More details
ARG
the input for this action is the scalar output from one or more other actions
=uws_arg
LABEL
a label for the action so that its output can be referenced in the input to other actions
=uw_sss
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input for this action is the scalar output from one or more other actions
=path.sss
FUNC
the function you wish to evaluate
=(x-1)^-1
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
=lws_arg
BIASVALUE
Takes the value of one variable and use it as a bias More details
ARG
the input for this action is the scalar output from one or more other actions
=lws_arg
LABEL
a label for the action so that its output can be referenced in the input to other actions
=lw_sss
PRINT
Print quantities to a file. More details
ARG
the input for this action is the scalar output from one or more other actions
STRIDE
the frequency with which the quantities of interest should be output
=1000
FILE
the name of the file on which to output these quantities
=plumed.log
FMT
the format that should be used to output real numbers
=%12.4f
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
=1000