PLUMED-NEST

Project ID: plumID:19.071
Source: MFI_paper_scripts/convegence_double_well_1D/WTmetaD/plumed_WTmetaD.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 DISTANCE action with label p calculates the following quantities:
 Quantity   
 Type   
 Description  
p.x
scalar
the x-component of the vector connecting the two atoms
p.y
scalar
the y-component of the vector connecting the two atoms
p.z
scalar
the z-component of the vector connecting the two atoms: DISTANCECalculate the distance between a pair of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=1,2 COMPONENTS calculate the x, y and z components of the distance separately and store them as label
ffThe MATHEVAL action with label ff calculates the following quantities:
 Quantity   
 Type   
 Description  
ff
scalar
an arbitrary function: MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details ARGthe values input to this function=p.x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO FUNCthe function you wish to evaluate=(-5*x^2+x^4)
bbThe BIASVALUE action with label bb calculates the following quantities:
 Quantity   
 Type   
 Description  
bb.bias
scalar
the instantaneous value of the bias potential
bb.ff_bias
scalar
one or multiple instances of this quantity can be referenced elsewhere in the input file. these quantities will named with  the arguments of the bias followed by the character string _bias. These quantities tell the user how much the bias is due to each of the colvars. This particular component measures this quantity for the input CV named ff: BIASVALUETakes the value of one variable and use it as a bias More details ARGthe labels of the scalar/vector arguments whose values will be used as a bias on the system=ff

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
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  FILE a file in which the list of added hills is stored=HILLS



PRINTPrint quantities to a file. More details FILEthe name of the file on which to output these quantities=position ARGthe labels of the values that you would like to print to the file=p.x