Project ID: plumID:19.078
Source: meta_reweigthing/LJ-38/plumed_reweight.dat
Originally used with PLUMED version: 2.5-mod
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
tested onv2.10
tested onmaster
# plumed input file for reweighting
UNITSThis command sets the internal units for the code. More details NATURAL use natural units
nsa: COORDINATIONNUMBERCalculate the coordination numbers of atoms so that you can then calculate functions of the distribution of More details SPECIESthe list of atoms for which the symmetry function is being calculated and the atoms that can be in the environments=1-38 SWITCHthe switching function that it used in the construction of the contact matrix. Options for this keyword are explained in the documentation for LESS_THAN.={CUBIC D_0=1.25 D_MAX=1.5} 

ns: 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=nsa FUNCthe function you wish to evaluate=exp(-(x-6)*(x-6)/(2*0.5*0.5)) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
ne: 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=nsa FUNCthe function you wish to evaluate=exp(-(x-8)*(x-8)/(2*0.5*0.5)) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO

mt: METADUsed to performed metadynamics on one or more collective variables. More details ...
ARGthe labels of the scalars on which the bias will act=ns,ne 
PACEthe frequency for hill addition=1
SIGMAthe widths of the Gaussian hills=0.5,0.5 
BIASFACTORuse well tempered metadynamics and use this bias factor=4 HEIGHTthe heights of the Gaussian hills=0.2 TEMPthe system temperature - this is only needed if you are doing well-tempered metadynamics=0.168 
GRID_MINthe lower bounds for the grid=0.,0. GRID_MAXthe upper bounds for the grid=25,20 GRID_BINthe number of bins for the grid=300,300
...

rw: REWEIGHT_BIASCalculate weights for ensemble averages that negate the effect the bias has on the region of phase space explored More details ARG the biases that must be taken into account when reweighting=mt.bias TEMPthe system temperature=0.168  
cc: COLLECT_FRAMESCollect atomic positions or argument values from the trajectory for later analysis More details ARGthe labels of the values whose time series you would like to collect for later analysis=ns,ne LOGWEIGHTSlist of actions that calculates log weights that should be used to weight configurations when calculating averages=rw STRIDE the frequency with which data should be stored for analysis=10
it: ITREThis action is not part of PLUMED and was included by using a LOAD command More details ARG=cc.logweights TEMP=0.168 MAXITER=10
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=it FILEthe name of the file on which to output these quantities=c_t FMTthe format that should be used to output real numbers=%8.4f