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 GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=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