Project ID: plumID:19.022
Source: plumed.dat
Originally used with PLUMED version: 2.4
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
phiThe TORSION action with label phi calculates the following quantities:| Quantity | Type | Description |
| phi | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=5,7,9,15
psiThe TORSION action with label psi calculates the following quantities:| Quantity | Type | Description |
| psi | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=7,9,15,17
DRRUsed to performed extended-system adaptive biasing force(eABF) This action has hidden defaults. More details ...
LABELa label for the action so that its output can be referenced in the input to other actions=aladThe DRR action with label alad calculates the following quantities:| Quantity | Type | Description |
| alad.bias | scalar | the instantaneous value of the bias potential |
| alad.phi_fict | scalar | one or multiple instances of this quantity can be referenced elsewhere in the input file. These quantities will named with the arguments of the bias followed by the character string _tilde. It is possible to add forces on these variable. This particular component measures this quantity for the input CV named phi |
| alad.phi_vfict | scalar | one or multiple instances of this quantity can be referenced elsewhere in the input file. These quantities will named with the arguments of the bias followed by the character string _tilde. It is NOT possible to add forces on these variable. This particular component measures this quantity for the input CV named phi |
| alad.phi_biasforce | scalar | The bias force from eABF/DRR of the fictitious particle. This particular component measures this quantity for the input CV named phi |
| alad.phi_springforce | scalar | Spring force between real CVs and extended CVs This particular component measures this quantity for the input CV named phi |
| alad.phi_fictNoPBC | scalar | the positions of fictitious particles (without PBC). This particular component measures this quantity for the input CV named phi |
| alad.psi_fict | scalar | one or multiple instances of this quantity can be referenced elsewhere in the input file. These quantities will named with the arguments of the bias followed by the character string _tilde. It is possible to add forces on these variable. This particular component measures this quantity for the input CV named psi |
| alad.psi_vfict | scalar | one or multiple instances of this quantity can be referenced elsewhere in the input file. These quantities will named with the arguments of the bias followed by the character string _tilde. It is NOT possible to add forces on these variable. This particular component measures this quantity for the input CV named psi |
| alad.psi_biasforce | scalar | The bias force from eABF/DRR of the fictitious particle. This particular component measures this quantity for the input CV named psi |
| alad.psi_springforce | scalar | Spring force between real CVs and extended CVs This particular component measures this quantity for the input CV named psi |
| alad.psi_fictNoPBC | scalar | the positions of fictitious particles (without PBC). This particular component measures this quantity for the input CV named psi |
ARGthe labels of the scalars on which the bias will act=phi,psi
FULLSAMPLES number of samples in a bin prior to application of the ABF=500
GRID_MINthe lower bounds for the grid (GRID_BIN or GRID_SPACING should be specified)=-pi,-pi
GRID_MAXthe upper bounds for the grid (GRID_BIN or GRID_SPACING should be specified)=pi,pi
GRID_BINthe number of bins for the grid=180,180
FRICTION add a friction to the variable, similar to extended Langevin Damping in Colvars=2.0,2.0
TAU specifies relaxation time on each of variables are, similar to extended Time Constant in Colvars=0.2,0.2
OUTPUTFREQwrite results to a file every N steps=50000
HISTORYFREQsave history to a file every N steps=500000
... DRR
DRRUsed to performed extended-system adaptive biasing force(eABF) This action uses the defaults shown here. More details ...
LABELa label for the action so that its output can be referenced in the input to other actions=alad
ARGthe labels of the scalars on which the bias will act=phi,psi
FULLSAMPLES number of samples in a bin prior to application of the ABF=500
GRID_MINthe lower bounds for the grid (GRID_BIN or GRID_SPACING should be specified)=-pi,-pi
GRID_MAXthe upper bounds for the grid (GRID_BIN or GRID_SPACING should be specified)=pi,pi
GRID_BINthe number of bins for the grid=180,180
FRICTION add a friction to the variable, similar to extended Langevin Damping in Colvars=2.0,2.0
TAU specifies relaxation time on each of variables are, similar to extended Time Constant in Colvars=0.2,0.2
OUTPUTFREQwrite results to a file every N steps=50000
HISTORYFREQsave history to a file every N steps=500000
REFLECTINGWALL whether add reflecting walls for each CV at GRID_MIN and GRID_MAX=0,0 MAXFACTOR maximum scaling factor of biasing force=1.0,1.0
... DRR
PRINTPrint quantities to a file. More details STRIDE the frequency with which the quantities of interest should be output=10 ARGthe labels of the values that you would like to print to the file=phi,psi,alad.phi_fict,alad.psi_fict,alad.phi_biasforce,alad.psi_biasforce FILEthe name of the file on which to output these quantities=COLVAR
