PLUMED-NEST

Project ID: plumID:19.076
Source: Pulling/000010/pl1
Originally used with PLUMED version: 2.1
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

# Adapt units to LAMMPS script (units real)
UNITSThis command sets the internal units for the code. More details LENGTHthe units of lengths=A TIMEthe units of time=fs ENERGYthe units of energy=kcal/mol

# Radius of Gyration
The UNITS action with label  calculates somethingrg: GYRATIONCalculate the radius of gyration, or other properties related to it. More details TYPE The type of calculation relative to the Gyration Tensor you want to perform=RADIUS ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1-293


The GYRATION action with label rg calculates the following quantities:
 Quantity   
 Description  
rg.value
the radius that was computed from the weightsrestr: ...
        MOVINGRESTRAINTAdd a time-dependent, harmonic restraint on one or more variables. More details
        ARGthe labels of the scalars on which the bias will act=rg
        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=24.5418 KAPPA0KAPPAx is equal to the value of the force constants at time STEPx=10
        STEP1This keyword appears multiple times as STEPx with x=0,1,2,=28545820 AT1ATx is equal to the position of the restraint at time STEPx=310 KAPPA1KAPPAx is equal to the value of the force constants at time STEPx=10
...
# Print rg
The MOVINGRESTRAINT action with label restr calculates the following quantities:
 Quantity   
 Description  
restr.bias
the instantaneous value of the bias potential
restr.work
the total work performed changing this restraint
restr.force2
the instantaneous value of the squared force due to this bias potential
restr._cntr
one or multiple instances of this quantity can be referenced elsewhere in the input file
restr._work
one or multiple instances of this quantity can be referenced elsewhere in the input file
restr._kappa
one or multiple instances of this quantity can be referenced elsewhere in the input filePRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=rg,restr.rg_cntr,restr.rg_work FILEthe name of the file on which to output these quantities=work1 STRIDE the frequency with which the quantities of interest should be output=285458

# End of Program
ENDPLUMEDTerminate plumed input. More details