PLUMED-NEST

Project ID: plumID:23.044
Source: plumed_files/reweight_md.dat
Originally used with PLUMED version: 2.5
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

theta: READRead quantities from a colvar file. More details FILEthe name of the file from which to read these quantities=../input_files/angles.dat VALUESthe values to read from the file=theta IGNORE_TIME ignore the time in the colvar file
The READ action with label theta calculates the following quantities:
 Quantity   
 Description  
theta..#!custom
the names of the output components for this action depend on the actions input file see the example inputs below for detailsphi: READRead quantities from a colvar file. More details FILEthe name of the file from which to read these quantities=../input_files/angles.dat VALUESthe values to read from the file=phi IGNORE_TIME ignore the time in the colvar file
The READ action with label phi calculates the following quantities:
 Quantity   
 Description  
phi..#!custom
the names of the output components for this action depend on the actions input file see the example inputs below for detailshh: HISTOGRAMAccumulate the average probability density along a few CVs from a trajectory. More details ARGthe quantities that are being used to construct the histogram=phi,theta GRID_MIN the lower bounds for the grid=-pi,0 GRID_MAX the upper bounds for the grid=pi,pi GRID_BINthe number of bins for the grid=100,100 BANDWIDTHthe bandwidths for kernel density esimtation=0.05,0.05 KERNEL the kernel function you are using=GAUSSIAN
The HISTOGRAM action with label hh calculates the following quantities:
 Quantity   
 Description  
hh.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=hh TEMPthe temperature at which you are operating=298
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_2d.dat 
The DUMPGRID action with label  calculates somethingENDPLUMEDTerminate plumed input. More details