PLUMED-NEST-TEST-SITE

Project ID: plumID:24.034
Source: plumed_us_run.dat
Originally used with PLUMED version: 2.6
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 LENGTHthe units of lengths=A TIMEthe units of time=ps  ENERGYthe units of energy=kj/mol
The UNITS action with label  calculates somethingpThe POSITION action with label p calculates the following quantities:
 Quantity   
 Type   
 Description  
p.x
scalar
the x-component of the atom position
p.y
scalar
the y-component of the atom position
p.z
scalar
the z-component of the atom position: POSITIONCalculate the components of the position of an atom or atoms. More details  ATOMthe atom number=7087 NOPBC ignore the periodic boundary conditions when calculating distances
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 has hidden defaults. More details  ARGthe values the harmonic restraint acts upon=p.x,p.y,p.z  ATthe position of the restraint=44.677,46.070,20.787  KAPPA specifies that the restraint is harmonic and what the values of the force constants on each of the variables are=5,5,5
res: 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=p.x,p.y,p.z  ATthe position of the restraint=44.677,46.070,20.787  KAPPA specifies that the restraint is harmonic and what the values of the force constants on each of the variables are=5,5,5  SLOPE specifies that the restraint is linear and what the values of the force constants on each of the variables are=0.0,0.0,0.0
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=p.x,p.y,p.z,res.bias,res.force2  STRIDE the frequency with which the quantities of interest should be output=100  FILEthe name of the file on which to output these quantities=plumedlog