Project ID: plumID:22.025
Source: p0.026/t0.8580-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 somethingVOLUMECalculate the volume of the simulation box. More details LABELa label for the action so that its output can be referenced in the input to other actions=volThe VOLUME action with label vol calculates the following quantities:| Quantity | Type | Description |
| vol | scalar | the volume of simulation box |
CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=vol FUNCthe function you wish to evaluate=x/17576 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO LABELa label for the action so that its output can be referenced in the input to other actions=molvolThe CUSTOM action with label molvol calculates the following quantities:| Quantity | Type | Description |
| molvol | scalar | an arbitrary function |
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=molvol
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=1.7 KAPPA0KAPPAx is equal to the value of the force constants at time STEPx=1e5
STEP1This keyword appears multiple times as STEPx with x=0,1,2,=2000000 AT1ATx is equal to the position of the restraint at time STEPx=2.2 KAPPA1KAPPAx is equal to the value of the force constants at time STEPx=1e5
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.molvol_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 molvol |
| res.molvol_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 molvol |
| res.molvol_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 molvol |
| 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=molvol
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=1.7 KAPPA0KAPPAx is equal to the value of the force constants at time STEPx=1e5
STEP1This keyword appears multiple times as STEPx with x=0,1,2,=2000000 AT1ATx is equal to the position of the restraint at time STEPx=2.2 KAPPA1KAPPAx is equal to the value of the force constants at time STEPx=1e5
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=2000
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=molvol,res.work STRIDE the frequency with which the quantities of interest should be output=200 FILEthe name of the file on which to output these quantities=colvar
