PLUMED-NEST

Project ID: plumID:25.029
Source: ./crys/4-reweight_crys.dat
Originally used with PLUMED version: 2.8
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

#RESTART

WHOLEMOLECULESThis action is used to rebuild molecules that can become split by the periodic boundary conditions. More details ENTITY0the atoms that make up a molecule that you wish to align=1-3922      #3832 ENTITY1=3833-3922 # prot0 lig1

The WHOLEMOLECULES action with label  calculates somethingDISTANCECalculate the distance/s between pairs of atoms. More details    LABELa label for the action so that its output can be referenced in the input to other actions=d0    ATOMSthe pair of atom that we are calculating the distance between=1911,3857                       # cat 160 SER OG vs UNK C19
The DISTANCE action with label d0 calculates the following quantities:
 Quantity   
 Description  
d0.value
the DISTANCE between this pair of atomsDISTANCECalculate the distance/s between pairs of atoms. More details    LABELa label for the action so that its output can be referenced in the input to other actions=d1    ATOMSthe pair of atom that we are calculating the distance between=3853,3885                         # ext UNK C17 vs C39
The DISTANCE action with label d1 calculates the following quantities:
 Quantity   
 Description  
d1.value
the DISTANCE between this pair of atomsDISTANCECalculate the distance/s between pairs of atoms. More details    LABELa label for the action so that its output can be referenced in the input to other actions=h0    ATOMSthe pair of atom that we are calculating the distance between=1915,3858                         # oxh 161 MET N vs O7
The DISTANCE action with label h0 calculates the following quantities:
 Quantity   
 Description  
h0.value
the DISTANCE between this pair of atomsDISTANCECalculate the distance/s between pairs of atoms. More details    LABELa label for the action so that its output can be referenced in the input to other actions=h1    ATOMSthe pair of atom that we are calculating the distance between=797,3858                         # oxh 87 TYR N vs O7
The DISTANCE action with label h1 calculates the following quantities:
 Quantity   
 Description  
h1.value
the DISTANCE between this pair of atomsDISTANCECalculate the distance/s between pairs of atoms. More details    LABELa label for the action so that its output can be referenced in the input to other actions=s0    ATOMSthe pair of atom that we are calculating the distance between=1911,2991                    # cat 237 HIS NE2 vs cat 160 SER OG
The DISTANCE action with label s0 calculates the following quantities:
 Quantity   
 Description  
s0.value
the DISTANCE between this pair of atomsDISTANCECalculate the distance/s between pairs of atoms. More details    LABELa label for the action so that its output can be referenced in the input to other actions=x0    ATOMSthe pair of atom that we are calculating the distance between=1911,1915                      # cat 160 SER OG vs oxh 161 MET N     # autohinibition
The DISTANCE action with label x0 calculates the following quantities:
 Quantity   
 Description  
x0.value
the DISTANCE between this pair of atomsDISTANCECalculate the distance/s between pairs of atoms. More details    LABELa label for the action so that its output can be referenced in the input to other actions=x1    ATOMSthe pair of atom that we are calculating the distance between=1911,797                      # cat 160 SER OG vs oxh 87 TYR N     # autohinibition

The DISTANCE action with label x1 calculates the following quantities:
 Quantity   
 Description  
x1.value
the DISTANCE between this pair of atomsmetad: METADUsed to performed metadynamics on one or more collective variables. More details ...

    ARGthe labels of the scalars on which the bias will act=h0,h1                         # h0,h1
    SIGMAthe widths of the Gaussian hills=0.05,0.05                 # 0.5*fluctuation ~ 1A
    HEIGHTthe heights of the Gaussian hills=0.0                      # standard ~0.1-1.0*kBT KJ/mol | ~0.02-1.20 d, ~1.0-2.0 a -> TAU???
    PACEthe frequency for hill addition=10000000                        # ~100-500 steps relax system before next hill add # change from 400 to 500!!!
    BIASFACTORuse well tempered metadynamics and use this bias factor=15                   # barriers 20-30 KJ/mol need a bias factor of ~10-15 biol syst # change from 30 to 15!!!
    TEMPthe system temperature - this is only needed if you are doing well-tempered metadynamics=298                      # well-tempered
    GRID_MINthe lower bounds for the grid=-1.0,-1.0
    GRID_MAXthe upper bounds for the grid=2.0,2.0                # max min values cv, store hills in file, memory efficient ?

	FILE a file in which the list of added hills is stored=HILLS
...

The METAD action with label metad calculates the following quantities:
 Quantity   
 Description  
metad.bias
the instantaneous value of the bias potentialUPPER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=h0 ATthe positions of the wall=0.6 KAPPAthe force constant for the wall=5000 EXP the powers for the walls=2 EPS the values for s_i in the expression for a wall=1 OFFSET the offset for the start of the wall=0 LABELa label for the action so that its output can be referenced in the input to other actions=h0_uwall        # 6A max distance from hole
The UPPER_WALLS action with label h0_uwall calculates the following quantities:
 Quantity   
 Description  
h0_uwall.bias
the instantaneous value of the bias potential
h0_uwall.force2
the instantaneous value of the squared force due to this bias potentialUPPER_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=0.6 KAPPAthe force constant for the wall=5000 EXP the powers for the walls=2 EPS the values for s_i in the expression for a wall=1 OFFSET the offset for the start of the wall=0 LABELa label for the action so that its output can be referenced in the input to other actions=h1_uwall        # 6A max distance from hole
#UPPER_WALLS ARG=s0 AT=0.6 KAPPA=5000 EXP=2 EPS=1 OFFSET=0 LABEL=s0_uwall        # 6A max distance from hole
#UPPER_WALLS ARG=d0 AT=0.6 KAPPA=5000 EXP=2 EPS=1 OFFSET=0 LABEL=d0_uwall        # 6A max distance from ser
#LOWER_WALLS ARG=x0 AT=0.6 KAPPA=5000 EXP=2 EPS=1 OFFSET=0 LABEL=x0_uwall        # 6A max distance from hole
#LOWER_WALLS ARG=x1 AT=0.6 KAPPA=5000 EXP=2 EPS=1 OFFSET=0 LABEL=x1_uwall        # 6A max distance from hole

The UPPER_WALLS action with label h1_uwall calculates the following quantities:
 Quantity   
 Description  
h1_uwall.bias
the instantaneous value of the bias potential
h1_uwall.force2
the instantaneous value of the squared force due to this bias potentialLOWER_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=2550 EXP the powers for the walls=2 EPS the values for s_i in the expression for a wall=1 OFFSET the offset for the start of the wall=0 LABELa label for the action so that its output can be referenced in the input to other actions=d1_lwall        # crystalline stretch

The LOWER_WALLS action with label d1_lwall calculates the following quantities:
 Quantity   
 Description  
d1_lwall.bias
the instantaneous value of the bias potential
d1_lwall.force2
the instantaneous value of the squared force due to this bias potentialPRINTPrint quantities to a file. More details 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=1 FILEthe name of the file on which to output these quantities=colvar.reweight #print less

### reweight histograms
as: 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=metad.bias TEMPthe system temperature=298

The REWEIGHT_BIAS action with label as calculates the following quantities:
 Quantity   
 Description  
as.value
the weight to use for this frame to negate the effect the biashd0: HISTOGRAMAccumulate the average probability density along a few CVs from a trajectory. More details ARGthe quantities that are being used to construct the histogram=d0 LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=as BANDWIDTHthe bandwidths for kernel density esimtation=0.00667   GRID_MIN the lower bounds for the grid=0.2 GRID_MAX the upper bounds for the grid=1.0 GRID_BINthe number of bins for the grid=120
The HISTOGRAM action with label hd0 calculates the following quantities:
 Quantity   
 Description  
hd0.value
the estimate of the histogram as a function of the argument that was obtainedfd0: CONVERT_TO_FESConvert a histogram to a free energy surface. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=hd0 TEMPthe temperature at which you are operating=298 MINTOZERO set the minimum in the free energy to be equal to zero
The CONVERT_TO_FES action with label fd0 calculates the following quantities:
 Quantity   
 Description  
fd0.value
the free energy surfaceDUMPGRIDOutput the function on the grid to a file with the PLUMED grid format. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=fd0 FILE the file on which to write the grid=fd0.dat

hx1: HISTOGRAMAccumulate the average probability density along a few CVs from a trajectory. More details ARGthe quantities that are being used to construct the histogram=x1 LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=as BANDWIDTHthe bandwidths for kernel density esimtation=0.00500   GRID_MIN the lower bounds for the grid=0.2 GRID_MAX the upper bounds for the grid=0.8 GRID_BINthe number of bins for the grid=120
The HISTOGRAM action with label hx1 calculates the following quantities:
 Quantity   
 Description  
hx1.value
the estimate of the histogram as a function of the argument that was obtainedfx1: CONVERT_TO_FESConvert a histogram to a free energy surface. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=hx1 TEMPthe temperature at which you are operating=298 MINTOZERO set the minimum in the free energy to be equal to zero
The CONVERT_TO_FES action with label fx1 calculates the following quantities:
 Quantity   
 Description  
fx1.value
the free energy surfaceDUMPGRIDOutput the function on the grid to a file with the PLUMED grid format. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=fx1 FILE the file on which to write the grid=fx1.dat

hx0: HISTOGRAMAccumulate the average probability density along a few CVs from a trajectory. More details ARGthe quantities that are being used to construct the histogram=x0 LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=as BANDWIDTHthe bandwidths for kernel density esimtation=0.00250   GRID_MIN the lower bounds for the grid=0.2 GRID_MAX the upper bounds for the grid=0.5 GRID_BINthe number of bins for the grid=120
The HISTOGRAM action with label hx0 calculates the following quantities:
 Quantity   
 Description  
hx0.value
the estimate of the histogram as a function of the argument that was obtainedfx0: CONVERT_TO_FESConvert a histogram to a free energy surface. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=hx0 TEMPthe temperature at which you are operating=298 MINTOZERO set the minimum in the free energy to be equal to zero
The CONVERT_TO_FES action with label fx0 calculates the following quantities:
 Quantity   
 Description  
fx0.value
the free energy surfaceDUMPGRIDOutput the function on the grid to a file with the PLUMED grid format. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=fx0 FILE the file on which to write the grid=fx0.dat

hs0: HISTOGRAMAccumulate the average probability density along a few CVs from a trajectory. More details ARGthe quantities that are being used to construct the histogram=s0 LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=as BANDWIDTHthe bandwidths for kernel density esimtation=0.00333   GRID_MIN the lower bounds for the grid=0.2 GRID_MAX the upper bounds for the grid=0.6 GRID_BINthe number of bins for the grid=120
The HISTOGRAM action with label hs0 calculates the following quantities:
 Quantity   
 Description  
hs0.value
the estimate of the histogram as a function of the argument that was obtainedfs0: CONVERT_TO_FESConvert a histogram to a free energy surface. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=hs0 TEMPthe temperature at which you are operating=298 MINTOZERO set the minimum in the free energy to be equal to zero
The CONVERT_TO_FES action with label fs0 calculates the following quantities:
 Quantity   
 Description  
fs0.value
the free energy surfaceDUMPGRIDOutput the function on the grid to a file with the PLUMED grid format. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=fs0 FILE the file on which to write the grid=fs0.dat

hh1: HISTOGRAMAccumulate the average probability density along a few CVs from a trajectory. More details ARGthe quantities that are being used to construct the histogram=h1 LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=as BANDWIDTHthe bandwidths for kernel density esimtation=0.00417   GRID_MIN the lower bounds for the grid=0.2 GRID_MAX the upper bounds for the grid=0.7 GRID_BINthe number of bins for the grid=120
The HISTOGRAM action with label hh1 calculates the following quantities:
 Quantity   
 Description  
hh1.value
the estimate of the histogram as a function of the argument that was obtainedfh1: CONVERT_TO_FESConvert a histogram to a free energy surface. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=hh1 TEMPthe temperature at which you are operating=298 MINTOZERO set the minimum in the free energy to be equal to zero
The CONVERT_TO_FES action with label fh1 calculates the following quantities:
 Quantity   
 Description  
fh1.value
the free energy surfaceDUMPGRIDOutput the function on the grid to a file with the PLUMED grid format. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=fh1 FILE the file on which to write the grid=fh1.dat

hh0: HISTOGRAMAccumulate the average probability density along a few CVs from a trajectory. More details ARGthe quantities that are being used to construct the histogram=h0 LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=as BANDWIDTHthe bandwidths for kernel density esimtation=0.00417   GRID_MIN the lower bounds for the grid=0.2 GRID_MAX the upper bounds for the grid=0.7 GRID_BINthe number of bins for the grid=120
The HISTOGRAM action with label hh0 calculates the following quantities:
 Quantity   
 Description  
hh0.value
the estimate of the histogram as a function of the argument that was obtainedfh0: CONVERT_TO_FESConvert a histogram to a free energy surface. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=hh0 TEMPthe temperature at which you are operating=298 MINTOZERO set the minimum in the free energy to be equal to zero
The CONVERT_TO_FES action with label fh0 calculates the following quantities:
 Quantity   
 Description  
fh0.value
the free energy surfaceDUMPGRIDOutput the function on the grid to a file with the PLUMED grid format. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=fh0 FILE the file on which to write the grid=fh0.dat

hh0h1: HISTOGRAMAccumulate the average probability density along a few CVs from a trajectory. More details ARGthe quantities that are being used to construct the histogram=h0,h1 LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=as BANDWIDTHthe bandwidths for kernel density esimtation=0.00417,0.00417 GRID_MIN the lower bounds for the grid=0.2,0.2 GRID_MAX the upper bounds for the grid=0.7,0.7 GRID_BINthe number of bins for the grid=120,120
The HISTOGRAM action with label hh0h1 calculates the following quantities:
 Quantity   
 Description  
hh0h1.value
the estimate of the histogram as a function of the argument that was obtainedfh0_h1: CONVERT_TO_FESConvert a histogram to a free energy surface. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=hh0h1 TEMPthe temperature at which you are operating=298 MINTOZERO set the minimum in the free energy to be equal to zero
The CONVERT_TO_FES action with label fh0_h1 calculates the following quantities:
 Quantity   
 Description  
fh0_h1.value
the free energy surfaceDUMPGRIDOutput the function on the grid to a file with the PLUMED grid format. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=fh0_h1 FILE the file on which to write the grid=fh0_h1.dat

hh0d0: HISTOGRAMAccumulate the average probability density along a few CVs from a trajectory. More details ARGthe quantities that are being used to construct the histogram=h0,d0 LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=as BANDWIDTHthe bandwidths for kernel density esimtation=0.00417,0.00667 GRID_MIN the lower bounds for the grid=0.2,0.2 GRID_MAX the upper bounds for the grid=0.7,1.0 GRID_BINthe number of bins for the grid=120,120
The HISTOGRAM action with label hh0d0 calculates the following quantities:
 Quantity   
 Description  
hh0d0.value
the estimate of the histogram as a function of the argument that was obtainedfh0_d0: CONVERT_TO_FESConvert a histogram to a free energy surface. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=hh0d0 TEMPthe temperature at which you are operating=298 MINTOZERO set the minimum in the free energy to be equal to zero
The CONVERT_TO_FES action with label fh0_d0 calculates the following quantities:
 Quantity   
 Description  
fh0_d0.value
the free energy surfaceDUMPGRIDOutput the function on the grid to a file with the PLUMED grid format. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=fh0_d0 FILE the file on which to write the grid=fh0_d0.dat

hh0s0: HISTOGRAMAccumulate the average probability density along a few CVs from a trajectory. More details ARGthe quantities that are being used to construct the histogram=h0,s0 LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=as BANDWIDTHthe bandwidths for kernel density esimtation=0.00417,0.00333 GRID_MIN the lower bounds for the grid=0.2,0.2 GRID_MAX the upper bounds for the grid=0.7,0.6 GRID_BINthe number of bins for the grid=120,120
The HISTOGRAM action with label hh0s0 calculates the following quantities:
 Quantity   
 Description  
hh0s0.value
the estimate of the histogram as a function of the argument that was obtainedfh0_s0: CONVERT_TO_FESConvert a histogram to a free energy surface. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=hh0s0 TEMPthe temperature at which you are operating=298 MINTOZERO set the minimum in the free energy to be equal to zero
The CONVERT_TO_FES action with label fh0_s0 calculates the following quantities:
 Quantity   
 Description  
fh0_s0.value
the free energy surfaceDUMPGRIDOutput the function on the grid to a file with the PLUMED grid format. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=fh0_s0 FILE the file on which to write the grid=fh0_s0.dat

hh0x0: HISTOGRAMAccumulate the average probability density along a few CVs from a trajectory. More details ARGthe quantities that are being used to construct the histogram=h0,x0 LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=as BANDWIDTHthe bandwidths for kernel density esimtation=0.00417,0.00250 GRID_MIN the lower bounds for the grid=0.2,0.2 GRID_MAX the upper bounds for the grid=0.7,0.5 GRID_BINthe number of bins for the grid=120,120
The HISTOGRAM action with label hh0x0 calculates the following quantities:
 Quantity   
 Description  
hh0x0.value
the estimate of the histogram as a function of the argument that was obtainedfh0_x0: CONVERT_TO_FESConvert a histogram to a free energy surface. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=hh0x0 TEMPthe temperature at which you are operating=298 MINTOZERO set the minimum in the free energy to be equal to zero
The CONVERT_TO_FES action with label fh0_x0 calculates the following quantities:
 Quantity   
 Description  
fh0_x0.value
the free energy surfaceDUMPGRIDOutput the function on the grid to a file with the PLUMED grid format. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=fh0_x0 FILE the file on which to write the grid=fh0_x0.dat

hh0x1: HISTOGRAMAccumulate the average probability density along a few CVs from a trajectory. More details ARGthe quantities that are being used to construct the histogram=h0,x1 LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=as BANDWIDTHthe bandwidths for kernel density esimtation=0.00417,0.00500 GRID_MIN the lower bounds for the grid=0.2,0.2 GRID_MAX the upper bounds for the grid=0.7,0.8 GRID_BINthe number of bins for the grid=120,120
The HISTOGRAM action with label hh0x1 calculates the following quantities:
 Quantity   
 Description  
hh0x1.value
the estimate of the histogram as a function of the argument that was obtainedfh0_x1: CONVERT_TO_FESConvert a histogram to a free energy surface. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=hh0x1 TEMPthe temperature at which you are operating=298 MINTOZERO set the minimum in the free energy to be equal to zero
The CONVERT_TO_FES action with label fh0_x1 calculates the following quantities:
 Quantity   
 Description  
fh0_x1.value
the free energy surfaceDUMPGRIDOutput the function on the grid to a file with the PLUMED grid format. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=fh0_x1 FILE the file on which to write the grid=fh0_x1.dat

hh1d0: HISTOGRAMAccumulate the average probability density along a few CVs from a trajectory. More details ARGthe quantities that are being used to construct the histogram=h1,d0 LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=as BANDWIDTHthe bandwidths for kernel density esimtation=0.00417,0.00667 GRID_MIN the lower bounds for the grid=0.2,0.2 GRID_MAX the upper bounds for the grid=0.7,1.0 GRID_BINthe number of bins for the grid=120,120
The HISTOGRAM action with label hh1d0 calculates the following quantities:
 Quantity   
 Description  
hh1d0.value
the estimate of the histogram as a function of the argument that was obtainedfh1_d0: CONVERT_TO_FESConvert a histogram to a free energy surface. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=hh1d0 TEMPthe temperature at which you are operating=298 MINTOZERO set the minimum in the free energy to be equal to zero
The CONVERT_TO_FES action with label fh1_d0 calculates the following quantities:
 Quantity   
 Description  
fh1_d0.value
the free energy surfaceDUMPGRIDOutput the function on the grid to a file with the PLUMED grid format. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=fh1_d0 FILE the file on which to write the grid=fh1_d0.dat

hh1s0: HISTOGRAMAccumulate the average probability density along a few CVs from a trajectory. More details ARGthe quantities that are being used to construct the histogram=h1,s0 LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=as BANDWIDTHthe bandwidths for kernel density esimtation=0.00417,0.00333 GRID_MIN the lower bounds for the grid=0.2,0.2 GRID_MAX the upper bounds for the grid=0.7,0.6 GRID_BINthe number of bins for the grid=120,120
The HISTOGRAM action with label hh1s0 calculates the following quantities:
 Quantity   
 Description  
hh1s0.value
the estimate of the histogram as a function of the argument that was obtainedfh1_s0: CONVERT_TO_FESConvert a histogram to a free energy surface. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=hh1s0 TEMPthe temperature at which you are operating=298 MINTOZERO set the minimum in the free energy to be equal to zero
The CONVERT_TO_FES action with label fh1_s0 calculates the following quantities:
 Quantity   
 Description  
fh1_s0.value
the free energy surfaceDUMPGRIDOutput the function on the grid to a file with the PLUMED grid format. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=fh1_s0 FILE the file on which to write the grid=fh1_s0.dat

hh1x0: HISTOGRAMAccumulate the average probability density along a few CVs from a trajectory. More details ARGthe quantities that are being used to construct the histogram=h1,x0 LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=as BANDWIDTHthe bandwidths for kernel density esimtation=0.00417,0.00250 GRID_MIN the lower bounds for the grid=0.2,0.2 GRID_MAX the upper bounds for the grid=0.7,0.5 GRID_BINthe number of bins for the grid=120,120
The HISTOGRAM action with label hh1x0 calculates the following quantities:
 Quantity   
 Description  
hh1x0.value
the estimate of the histogram as a function of the argument that was obtainedfh1_x0: CONVERT_TO_FESConvert a histogram to a free energy surface. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=hh1x0 TEMPthe temperature at which you are operating=298 MINTOZERO set the minimum in the free energy to be equal to zero
The CONVERT_TO_FES action with label fh1_x0 calculates the following quantities:
 Quantity   
 Description  
fh1_x0.value
the free energy surfaceDUMPGRIDOutput the function on the grid to a file with the PLUMED grid format. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=fh1_x0 FILE the file on which to write the grid=fh1_x0.dat

hh1x1: HISTOGRAMAccumulate the average probability density along a few CVs from a trajectory. More details ARGthe quantities that are being used to construct the histogram=h1,x1 LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=as BANDWIDTHthe bandwidths for kernel density esimtation=0.00417,0.00500 GRID_MIN the lower bounds for the grid=0.2,0.2 GRID_MAX the upper bounds for the grid=0.7,0.8 GRID_BINthe number of bins for the grid=120,120
The HISTOGRAM action with label hh1x1 calculates the following quantities:
 Quantity   
 Description  
hh1x1.value
the estimate of the histogram as a function of the argument that was obtainedfh1_x1: CONVERT_TO_FESConvert a histogram to a free energy surface. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=hh1x1 TEMPthe temperature at which you are operating=298 MINTOZERO set the minimum in the free energy to be equal to zero
The CONVERT_TO_FES action with label fh1_x1 calculates the following quantities:
 Quantity   
 Description  
fh1_x1.value
the free energy surfaceDUMPGRIDOutput the function on the grid to a file with the PLUMED grid format. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=fh1_x1 FILE the file on which to write the grid=fh1_x1.dat

hd0s0: HISTOGRAMAccumulate the average probability density along a few CVs from a trajectory. More details ARGthe quantities that are being used to construct the histogram=d0,s0 LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=as BANDWIDTHthe bandwidths for kernel density esimtation=0.00667,0.00333 GRID_MIN the lower bounds for the grid=0.2,0.2 GRID_MAX the upper bounds for the grid=1.0,0.6 GRID_BINthe number of bins for the grid=120,120
The HISTOGRAM action with label hd0s0 calculates the following quantities:
 Quantity   
 Description  
hd0s0.value
the estimate of the histogram as a function of the argument that was obtainedfd0_s0: CONVERT_TO_FESConvert a histogram to a free energy surface. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=hd0s0 TEMPthe temperature at which you are operating=298 MINTOZERO set the minimum in the free energy to be equal to zero
The CONVERT_TO_FES action with label fd0_s0 calculates the following quantities:
 Quantity   
 Description  
fd0_s0.value
the free energy surfaceDUMPGRIDOutput the function on the grid to a file with the PLUMED grid format. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=fd0_s0 FILE the file on which to write the grid=fd0_s0.dat

hd0x0: HISTOGRAMAccumulate the average probability density along a few CVs from a trajectory. More details ARGthe quantities that are being used to construct the histogram=d0,x0 LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=as BANDWIDTHthe bandwidths for kernel density esimtation=0.00667,0.00250 GRID_MIN the lower bounds for the grid=0.2,0.2 GRID_MAX the upper bounds for the grid=1.0,0.5 GRID_BINthe number of bins for the grid=120,120
The HISTOGRAM action with label hd0x0 calculates the following quantities:
 Quantity   
 Description  
hd0x0.value
the estimate of the histogram as a function of the argument that was obtainedfd0_x0: CONVERT_TO_FESConvert a histogram to a free energy surface. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=hd0x0 TEMPthe temperature at which you are operating=298 MINTOZERO set the minimum in the free energy to be equal to zero
The CONVERT_TO_FES action with label fd0_x0 calculates the following quantities:
 Quantity   
 Description  
fd0_x0.value
the free energy surfaceDUMPGRIDOutput the function on the grid to a file with the PLUMED grid format. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=fd0_x0 FILE the file on which to write the grid=fd0_x0.dat

hd0x1: HISTOGRAMAccumulate the average probability density along a few CVs from a trajectory. More details ARGthe quantities that are being used to construct the histogram=d0,x1 LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=as BANDWIDTHthe bandwidths for kernel density esimtation=0.00667,0.00500 GRID_MIN the lower bounds for the grid=0.2,0.2 GRID_MAX the upper bounds for the grid=1.0,0.8 GRID_BINthe number of bins for the grid=120,120
The HISTOGRAM action with label hd0x1 calculates the following quantities:
 Quantity   
 Description  
hd0x1.value
the estimate of the histogram as a function of the argument that was obtainedfd0_x1: CONVERT_TO_FESConvert a histogram to a free energy surface. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=hd0x1 TEMPthe temperature at which you are operating=298 MINTOZERO set the minimum in the free energy to be equal to zero
The CONVERT_TO_FES action with label fd0_x1 calculates the following quantities:
 Quantity   
 Description  
fd0_x1.value
the free energy surfaceDUMPGRIDOutput the function on the grid to a file with the PLUMED grid format. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=fd0_x1 FILE the file on which to write the grid=fd0_x1.dat

hs0x0: HISTOGRAMAccumulate the average probability density along a few CVs from a trajectory. More details ARGthe quantities that are being used to construct the histogram=s0,x0 LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=as BANDWIDTHthe bandwidths for kernel density esimtation=0.00333,0.00250 GRID_MIN the lower bounds for the grid=0.2,0.2 GRID_MAX the upper bounds for the grid=0.6,0.5 GRID_BINthe number of bins for the grid=120,120
The HISTOGRAM action with label hs0x0 calculates the following quantities:
 Quantity   
 Description  
hs0x0.value
the estimate of the histogram as a function of the argument that was obtainedfs0_x0: CONVERT_TO_FESConvert a histogram to a free energy surface. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=hs0x0 TEMPthe temperature at which you are operating=298 MINTOZERO set the minimum in the free energy to be equal to zero
The CONVERT_TO_FES action with label fs0_x0 calculates the following quantities:
 Quantity   
 Description  
fs0_x0.value
the free energy surfaceDUMPGRIDOutput the function on the grid to a file with the PLUMED grid format. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=fs0_x0 FILE the file on which to write the grid=fs0_x0.dat

hs0x1: HISTOGRAMAccumulate the average probability density along a few CVs from a trajectory. More details ARGthe quantities that are being used to construct the histogram=s0,x1 LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=as BANDWIDTHthe bandwidths for kernel density esimtation=0.00333,0.00500 GRID_MIN the lower bounds for the grid=0.2,0.2 GRID_MAX the upper bounds for the grid=0.6,0.8 GRID_BINthe number of bins for the grid=120,120
The HISTOGRAM action with label hs0x1 calculates the following quantities:
 Quantity   
 Description  
hs0x1.value
the estimate of the histogram as a function of the argument that was obtainedfs0_x1: CONVERT_TO_FESConvert a histogram to a free energy surface. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=hs0x1 TEMPthe temperature at which you are operating=298 MINTOZERO set the minimum in the free energy to be equal to zero
The CONVERT_TO_FES action with label fs0_x1 calculates the following quantities:
 Quantity   
 Description  
fs0_x1.value
the free energy surfaceDUMPGRIDOutput the function on the grid to a file with the PLUMED grid format. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=fs0_x1 FILE the file on which to write the grid=fs0_x1.dat

hx0x1: HISTOGRAMAccumulate the average probability density along a few CVs from a trajectory. More details ARGthe quantities that are being used to construct the histogram=x0,x1 LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=as BANDWIDTHthe bandwidths for kernel density esimtation=0.00250,0.00500 GRID_MIN the lower bounds for the grid=0.2,0.2 GRID_MAX the upper bounds for the grid=0.5,0.8 GRID_BINthe number of bins for the grid=120,120
The HISTOGRAM action with label hx0x1 calculates the following quantities:
 Quantity   
 Description  
hx0x1.value
the estimate of the histogram as a function of the argument that was obtainedfx0_x1: CONVERT_TO_FESConvert a histogram to a free energy surface. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=hx0x1 TEMPthe temperature at which you are operating=298 MINTOZERO set the minimum in the free energy to be equal to zero
The CONVERT_TO_FES action with label fx0_x1 calculates the following quantities:
 Quantity   
 Description  
fx0_x1.value
the free energy surfaceDUMPGRIDOutput the function on the grid to a file with the PLUMED grid format. More details GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=fx0_x1 FILE the file on which to write the grid=fx0_x1.dat