PLUMED-NEST

Project ID: plumID:22.025
Source: t0.700/p0.14000-smd/plumed1.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 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/4096 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

RESTRAINTAdds harmonic and/or linear restraints on one or more variables. This action has hidden defaults. More details ARGthe values the harmonic restraint acts upon=molvol ATthe position of the restraint=1.4 KAPPA specifies that the restraint is harmonic and what the values of the force constants on each of the variables are=1e5 LABELa label for the action so that its output can be referenced in the input to other actions=resThe RESTRAINT 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
RESTRAINTAdds harmonic and/or linear restraints on one or more variables. This action uses the defaults shown here. More details ARGthe values the harmonic restraint acts upon=molvol ATthe position of the restraint=1.4 KAPPA specifies that the restraint is harmonic and what the values of the force constants on each of the variables are=1e5 LABELa label for the action so that its output can be referenced in the input to other actions=res  SLOPE specifies that the restraint is linear and what the values of the force constants on each of the variables are=0.0

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 STRIDE the frequency with which the quantities of interest should be output=20 FILEthe name of the file on which to output these quantities=colvar