PLUMED-NEST

Project ID: plumID:24.008
Source: Reweighting/plumed_reweight.dat
Originally used with PLUMED version: 2.4
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

rho: READRead quantities from a colvar file. More details FILEthe name of the file from which to read these quantities=rtp_coord.dat VALUESthe values to read from the file=rho IGNORE_FORCES use this flag if the forces added by any bias can be safely ignored IGNORE_TIME ignore the time in the colvar file
The READ action with label rho calculates the following quantities:
 Quantity   
 Description  
rho..#!custom
the names of the output components for this action depend on the actions input file see the example inputs below for detailsc: READRead quantities from a colvar file. More details FILEthe name of the file from which to read these quantities=all_coordination_45.dat VALUESthe values to read from the file=c IGNORE_FORCES use this flag if the forces added by any bias can be safely ignored IGNORE_TIME ignore the time in the colvar file
The READ action with label c calculates the following quantities:
 Quantity   
 Description  
c..#!custom
the names of the output components for this action depend on the actions input file see the example inputs below for detailsmetad: READRead quantities from a colvar file. More details FILEthe name of the file from which to read these quantities=metad_data.dat VALUESthe values to read from the file=metad.* IGNORE_FORCES use this flag if the forces added by any bias can be safely ignored IGNORE_TIME ignore the time in the colvar file

The READ action with label metad calculates the following quantities:
 Quantity   
 Description  
metad..#!custom
the names of the output components for this action depend on the actions input file see the example inputs below for detailsweights: REWEIGHT_METADCalculate the weights configurations should contribute to the histogram in a simulation in which a metadynamics bias acts upon the system. More details TEMPthe system temperature=300 ARG the biases that must be taken into account when reweighting=metad.rbias

The REWEIGHT_METAD action with label weights calculates the following quantities:
 Quantity   
 Description  
weights.value
the weight to use for this frame to negate the effect the metadynamics biasHISTOGRAMAccumulate the average probability density along a few CVs from a trajectory. More details ...
   ARGthe quantities that are being used to construct the histogram=rho,c
   GRID_MIN the lower bounds for the grid=0.,0.
   GRID_MAX the upper bounds for the grid=4.0,250.0
   GRID_BINthe number of bins for the grid=200,200
   KERNEL the kernel function you are using=DISCRETE
   LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=weights
   LABELa label for the action so that its output can be referenced in the input to other actions=hD
... HISTOGRAM

The HISTOGRAM action with label hD calculates the following quantities:
 Quantity   
 Description  
hD.value
the estimate of the histogram as a function of the argument that was obtainedff: CONVERT_TO_FESConvert a histogram to a free energy surface. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=hD TEMPthe temperature at which you are operating=300.0
The CONVERT_TO_FES action with label ff calculates the following quantities:
 Quantity   
 Description  
ff.value
the free energy surfaceDUMPGRIDOutput the function on the grid to a file with the PLUMED grid format. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=ff FILE the file on which to write the grid=fes.dat 

The DUMPGRID action with label  calculates somethingENDPLUMEDTerminate plumed input. More details