PLUMED-NEST-TEST-SITE

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 GRIDthe histogram that you would like to convert into a free energy surface (old syntax)=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 GRIDthe 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_2d.dat 
The DUMPGRID action with label  calculates somethingENDPLUMEDTerminate plumed input. More details