Project ID: plumID:19.071
Source: MFI_paper_scripts/reweighting/plumed_FB.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
pThe READ action with label p calculates the following quantities:| Quantity | Type | Description |
| p.x | scalar | values from the column labelled p.x in the file named ./position |
: READRead quantities from a colvar file. This action has hidden defaults. More details FILEthe name of the file from which to read these quantities=./position VALUESthe values to read from the file=p.x 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
p: READRead quantities from a colvar file. This action uses the defaults shown here. More details FILEthe name of the file from which to read these quantities=./position VALUESthe values to read from the file=p.x 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 STRIDE the frequency with which the file should be read=1 EVERY only read every nth line of the colvar file=1
METADUsed to performed metadynamics on one or more collective variables. This action has hidden defaults. More details ...
ARGthe labels of the scalars on which the bias will act=p.x
SIGMAthe widths of the Gaussian hills=0.05
HEIGHTthe heights of the Gaussian hills=0.1
PACEthe frequency for hill addition=500
BIASFACTORuse well tempered metadynamics and use this bias factor=5
LABELa label for the action so that its output can be referenced in the input to other actions=metadThe METAD action with label metad calculates the following quantities:| Quantity | Type | Description |
| metad.bias | scalar | the instantaneous value of the bias potential |
TEMPthe system temperature - this is only needed if you are doing well-tempered metadynamics=120
GRID_MINthe lower bounds for the grid=-2.7
GRID_MAXthe upper bounds for the grid=2.7
GRID_BINthe number of bins for the grid=500
GRID_WSTRIDEwrite the grid to a file every N steps=100000
GRID_WFILEthe file on which to write the grid=grid.dat
... METAD
METADUsed to performed metadynamics on one or more collective variables. This action uses the defaults shown here. More details ...
ARGthe labels of the scalars on which the bias will act=p.x
SIGMAthe widths of the Gaussian hills=0.05
HEIGHTthe heights of the Gaussian hills=0.1
PACEthe frequency for hill addition=500
BIASFACTORuse well tempered metadynamics and use this bias factor=5
LABELa label for the action so that its output can be referenced in the input to other actions=metad
TEMPthe system temperature - this is only needed if you are doing well-tempered metadynamics=120
GRID_MINthe lower bounds for the grid=-2.7
GRID_MAXthe upper bounds for the grid=2.7
GRID_BINthe number of bins for the grid=500
GRID_WSTRIDEwrite the grid to a file every N steps=100000
GRID_WFILEthe file on which to write the grid=grid.dat
FILE a file in which the list of added hills is stored=HILLS
... METAD
