Project ID: plumID:22.008
Source: LJ-cluster/plumed.dat
Originally used with PLUMED version: 2.7
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
UNITSThis command sets the internal units for the code. More details LENGTHthe units of lengths=A TIMEthe units of time=0.0101805 ENERGYthe units of energy=96.4853329
UNITSThis command sets the internal units for the code. More details NATURAL use natural units
COMCalculate the center of mass for a group of atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=1-7 LABELa label for the action so that its output can be referenced in the input to other actions=com
DISTANCECalculate the distance between a pair of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=1,com LABELa label for the action so that its output can be referenced in the input to other actions=d1
UPPER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=d1 ATthe positions of the wall=2.0 KAPPAthe force constant for the wall=100.
DISTANCECalculate the distance between a pair of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=2,com LABELa label for the action so that its output can be referenced in the input to other actions=d2
UPPER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=d2 ATthe positions of the wall=2.0 KAPPAthe force constant for the wall=100.
DISTANCECalculate the distance between a pair of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=3,com LABELa label for the action so that its output can be referenced in the input to other actions=d3
UPPER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=d3 ATthe positions of the wall=2.0 KAPPAthe force constant for the wall=100.
DISTANCECalculate the distance between a pair of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=4,com LABELa label for the action so that its output can be referenced in the input to other actions=d4
UPPER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=d4 ATthe positions of the wall=2.0 KAPPAthe force constant for the wall=100.
DISTANCECalculate the distance between a pair of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=5,com LABELa label for the action so that its output can be referenced in the input to other actions=d5
UPPER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=d5 ATthe positions of the wall=2.0 KAPPAthe force constant for the wall=100.
DISTANCECalculate the distance between a pair of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=6,com LABELa label for the action so that its output can be referenced in the input to other actions=d6
UPPER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=d6 ATthe positions of the wall=2.0 KAPPAthe force constant for the wall=100.
DISTANCECalculate the distance between a pair of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7,com LABELa label for the action so that its output can be referenced in the input to other actions=d7
UPPER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=d7 ATthe positions of the wall=2.0 KAPPAthe force constant for the wall=100.
c1: COORDINATIONNUMBERCalculate the coordination numbers of atoms so that you can then calculate functions of the distribution of This action is a shortcut. More details SPECIESthis keyword is used for colvars such as coordination number=1-7 MOMENTSthe list of moments that you would like to calculate=2-3 SWITCHthe switching function that it used in the construction of the contact matrix={RATIONAL R_0=1.5 NN=8 MM=16}
METADUsed to performed metadynamics on one or more collective variables. More details ARGthe labels of the scalars on which the bias will act=c1.* HEIGHTthe heights of the Gaussian hills=0.05 PACEthe frequency for hill addition=500 SIGMAthe widths of the Gaussian hills=0.1,0.1 GRID_MINthe lower bounds for the grid=-1.5,-1.5 GRID_MAXthe upper bounds for the grid=2.5,2.5 GRID_BINthe number of bins for the grid=500,500 BIASFACTORuse well tempered metadynamics and use this bias factor=5 FILE a file in which the list of added hills is stored=HILLS