PLUMED-NEST

Project ID: plumID:21.020
Source: dimer/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 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

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=dist ATthe position of the restraint=0.8 KAPPA specifies that the restraint is harmonic and what the values of the force constants on each of the variables are=1000.0 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=dist ATthe position of the restraint=0.8 KAPPA specifies that the restraint is harmonic and what the values of the force constants on each of the variables are=1000.0 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=10000
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=dist 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