Project ID: plumID:19.076
Source: Pulling/001001/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
tested onv2.9
tested onmaster
# Adapt units to LAMMPS script (units real)
UNITS
This command sets the internal units for the code. More details
LENGTH
the units of lengths
=A
TIME
the units of time
=fs
ENERGY
the units of energy
=kcal/mol
# Radius of Gyration rg:
GYRATION
Calculate 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
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1-293
restr: ...
MOVINGRESTRAINT
Add a time-dependent, harmonic restraint on one or more variables. More details
ARG
the input for this action is the scalar output from one or more other actions
=rg
STEP0
This keyword appears multiple times as STEP $x $ with x=0,1,2,
=0
AT0
AT $x $ is equal to the position of the restraint at time STEP $x $
=33.9419
KAPPA0
KAPPA $x $ is equal to the value of the force constants at time STEP $x $
=10
STEP1
This keyword appears multiple times as STEP $x $ with x=0,1,2,
=27605810
AT1
AT $x $ is equal to the position of the restraint at time STEP $x $
=310
KAPPA1
KAPPA $x $ is equal to the value of the force constants at time STEP $x $
=10 ... # Print rg
PRINT
Print quantities to a file. More details
ARG
the input for this action is the scalar output from one or more other actions
=rg,restr.rg_cntr,restr.rg_work
FILE
the name of the file on which to output these quantities
=work1
STRIDE
the frequency with which the quantities of interest should be output
=276058
# End of Program
ENDPLUMED
Terminate plumed input. More details