Project ID: plumID:19.054
Source: plumed.dat
Originally used with PLUMED version: 2.3
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 TIMEthe units of time=0.001  #Amstroeng, hartree, fs
ene: ENERGYCalculate the total potential energy of the simulation box. More details
d1: DISTANCECalculate the distance between a pair of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=1,2 NOPBC ignore the periodic boundary conditions when calculating distances
d5: DISTANCECalculate the distance between a pair of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=1,6 NOPBC ignore the periodic boundary conditions when calculating distances
c1:  COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe input to this function=d1,d5 COEFFICIENTS the coefficients of the arguments in your function=0.500,-0.500 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
h1: DISTANCECalculate the distance between a pair of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=2,3 NOPBC ignore the periodic boundary conditions when calculating distances
h2: DISTANCECalculate the distance between a pair of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=2,4 NOPBC ignore the periodic boundary conditions when calculating distances
h3: DISTANCECalculate the distance between a pair of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=2,5 NOPBC ignore the periodic boundary conditions when calculating distances
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=+4.0 KAPPAthe force constant for the wall=150.0 EXP the powers for the walls=2 LABELa label for the action so that its output can be referenced in the input to other actions=uwall_1
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=+4.0 KAPPAthe force constant for the wall=150.0 EXP the powers for the walls=2 LABELa label for the action so that its output can be referenced in the input to other actions=uwall_2
LOWER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=h1 ATthe positions of the wall=+1.7 KAPPAthe force constant for the wall=150.0 EXP the powers for the walls=2 LABELa label for the action so that its output can be referenced in the input to other actions=lwall_1
LOWER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=h2 ATthe positions of the wall=+1.7 KAPPAthe force constant for the wall=150.0 EXP the powers for the walls=2 LABELa label for the action so that its output can be referenced in the input to other actions=lwall_2
LOWER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=h3 ATthe positions of the wall=+1.7 KAPPAthe force constant for the wall=150.0 EXP the powers for the walls=2 LABELa label for the action so that its output can be referenced in the input to other actions=lwall_3

METADUsed to performed metadynamics on one or more collective variables. More details ...
LABELa label for the action so that its output can be referenced in the input to other actions=metad
ARGthe input for this action is the scalar output from one or more other actions=c1
HEIGHTthe heights of the Gaussian hills=2.0
SIGMAthe widths of the Gaussian hills=0.1
FILE a file in which the list of added hills is stored=HILLS
BIASFACTORuse well tempered metadynamics and use this bias factor=50
TEMPthe system temperature - this is only needed if you are doing well-tempered metadynamics=300.0
CALC_RCT calculate the c(t) reweighting factor and use that to obtain the normalized bias [rbias=bias-rct]
GRID_MINthe lower bounds for the grid=-4
GRID_MAXthe upper bounds for the grid=+4
GRID_BINthe number of bins for the grid=1000

PRINTPrint quantities to a file. More details STRIDE the frequency with which the quantities of interest should be output=1 FILEthe name of the file on which to output these quantities=COLVAR ARGthe input for this action is the scalar output from one or more other actions=d1,d5,c1,metad.*,ene
FLUSHThis command instructs plumed to flush all the open files with a user specified frequency. More details STRIDEthe frequency with which all the open files should be flushed=1
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