Project ID: plumID:21.020
Source: dimer/smd/plumed2.inp
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
UNITSThis command sets the internal units for the code. More details NATURAL use natural units
The UNITS action with label calculates somethingDISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=1,2 LABELa label for the action so that its output can be referenced in the input to other actions=distThe DISTANCE action with label dist calculates the following quantities:| Quantity | Type | Description |
| dist | scalar | the DISTANCE between this pair of atoms |
UPPER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=dist ATthe positions of the wall=7.0 KAPPAthe force constant for the wall=1.0 LABELa label for the action so that its output can be referenced in the input to other actions=wallsThe UPPER_WALLS action with label walls calculates the following quantities:| Quantity | Type | Description |
| walls.bias | scalar | the instantaneous value of the bias potential |
| walls.force2 | scalar | the instantaneous value of the squared force due to this bias potential |
MOVINGRESTRAINTAdd a time-dependent, harmonic restraint on one or more variables. This action has hidden defaults. More details ...
ARGthe labels of the scalars on which the bias will act=dist
STEP0This keyword appears multiple times as STEPx with x=0,1,2,=0 AT0ATx is equal to the position of the restraint at time STEPx=0.8 KAPPA0KAPPAx is equal to the value of the force constants at time STEPx=1000.0
STEP1This keyword appears multiple times as STEPx with x=0,1,2,=500000 AT1ATx is equal to the position of the restraint at time STEPx=8.0 KAPPA1KAPPAx is equal to the value of the force constants at time STEPx=1000.0
LABELa label for the action so that its output can be referenced in the input to other actions=resThe MOVINGRESTRAINT action with label res calculates the following quantities:| Quantity | Type | Description |
| res.bias | scalar | the instantaneous value of the bias potential |
| res.force2 | scalar | the instantaneous value of the squared force due to this bias potential |
| res.dist_cntr | 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 _cntr. These quantities give the instantaneous position of the center of the harmonic potential. This particular component measures this quantity for the input CV named dist |
| res.dist_work | 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 _work. These quantities tell the user how much work has been done by the potential in dragging the system along the various colvar axis. This particular component measures this quantity for the input CV named dist |
| res.dist_kappa | 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 _kappa. These quantities tell the user the time dependent value of kappa. This particular component measures this quantity for the input CV named dist |
| res.work | scalar | the total work performed changing this restraint |
... MOVINGRESTRAINT
MOVINGRESTRAINTAdd a time-dependent, harmonic restraint on one or more variables. This action uses the defaults shown here. More details ...
ARGthe labels of the scalars on which the bias will act=dist
STEP0This keyword appears multiple times as STEPx with x=0,1,2,=0 AT0ATx is equal to the position of the restraint at time STEPx=0.8 KAPPA0KAPPAx is equal to the value of the force constants at time STEPx=1000.0
STEP1This keyword appears multiple times as STEPx with x=0,1,2,=500000 AT1ATx is equal to the position of the restraint at time STEPx=8.0 KAPPA1KAPPAx is equal to the value of the force constants at time STEPx=1000.0
LABELa label for the action so that its output can be referenced in the input to other actions=res
VERSE Tells plumed whether the restraint is only acting for CV larger (U) or smaller (L) than the restraint or whether it is acting on both sides (B)=B
... MOVINGRESTRAINT
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=10000
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=dist,res.work STRIDE the frequency with which the quantities of interest should be output=50 FILEthe name of the file on which to output these quantities=colvar
