PLUMED-NEST

Project ID: plumID:25.030
Source: plumed_mtd.dat
Originally used with PLUMED version: 2.5.2
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

UNITSThis command sets the internal units for the code. More details LENGTHthe units of lengths=A
The UNITS action with label  calculates somethingcv1: PYTHONCVThis action is not part of PLUMED and was included by using a LOAD command More details ATOMS=1-500 IMPORT=Model_pe_3 FUNCTION=cv1 COMPONENTS=BCC,FCC


res: METADUsed to performed metadynamics on one or more collective variables. More details ARGthe labels of the scalars on which the bias will act=cv1.py-FCC,cv1.py-BCC SIGMAthe widths of the Gaussian hills=0.014,0.010 HEIGHTthe heights of the Gaussian hills=0.5 BIASFACTORuse well tempered metadynamics and use this bias factor=75 TEMPthe system temperature - this is only needed if you are doing well-tempered metadynamics=1100 PACEthe frequency for hill addition=1000 GRID_MINthe lower bounds for the grid=-0.5,-0.5 GRID_MAXthe upper bounds for the grid=1.5,1.5 GRID_BINthe number of bins for the grid=200,200

The METAD action with label res calculates the following quantities:
 Quantity   
 Description  
res.bias
the instantaneous value of the bias potentialPRINTPrint quantities to a file. More details FILEthe name of the file on which to output these quantities=colvar.out ARGthe labels of the values that you would like to print to the file=* STRIDE the frequency with which the quantities of interest should be output=250