PLUMED-NEST

Project ID: plumID:24.036
Source: 5dro/plumed.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

d0: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=3707,4366
The DISTANCE action with label d0 calculates the following quantities:
 Quantity   
 Description  
d0.value
the DISTANCE between this pair of atomsdh: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=4366,4346,4352,4353

The TORSION action with label dh calculates the following quantities:
 Quantity   
 Description  
dh.value
the TORSION involving these atomshh: HISTOGRAMAccumulate the average probability density along a few CVs from a trajectory. More details ...
   ARGthe quantities that are being used to construct the histogram=dh
   GRID_MIN the lower bounds for the grid=-3.14
   GRID_MAX the upper bounds for the grid=3.14
   GRID_BINthe number of bins for the grid=200
   BANDWIDTHthe bandwidths for kernel density esimtation=0.05
   
...
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 obtainedDUMPGRIDOutput 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)=hh FILE the file on which to write the grid=histo.dat

The DUMPGRID action with label  calculates somethingPRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=* FILEthe name of the file on which to output these quantities=COLVAR