PLUMED-NEST

Project ID: plumID:19.071
Source: MFI_paper_scripts/convegence_double_well_1D/TTmetaD/plumed_TTmetaD.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

p: DISTANCECalculate the distance/s between pairs 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
The DISTANCE action with label p calculates the following quantities:
 Quantity   
 Description  
p.x
the x-component of the vector connecting the two atoms
p.y
the y-component of the vector connecting the two atoms
p.z
the z-component of the vector connecting the two atoms
p.value
the DISTANCE between this pair of atomsff: 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)
The MATHEVAL action with label ff calculates the following quantities:
 Quantity   
 Description  
ff.value
an arbitrary functionbb: 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

The BIASVALUE action with label bb calculates the following quantities:
 Quantity   
 Description  
bb.bias
the instantaneous value of the bias potential
bb._bias
one or multiple instances of this quantity can be referenced elsewhere in the input fileMETADUsed to performed metadynamics on one or more collective variables. 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
CALC_TRANSITION_BIAS Set to TRUE if you want to compute a metadynamics transition bias V*(t)
TTBIASFACTORuse transition tempered metadynamics with this bias factor=5
TTALPHAuse transition tempered metadynamics with this hill size decay exponent parameter=0.1
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
TRANSITIONWELL0This keyword appears multiple times as TRANSITIONWELL followed by an integer=-1.5
TRANSITIONWELL1This keyword appears multiple times as TRANSITIONWELL followed by an integer=1.5
... METAD


The METAD action with label metad calculates the following quantities:
 Quantity   
 Description  
metad.bias
the instantaneous value of the bias potential
metad.transbias
the metadynamics transition bias V*(t)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