Project ID: plumID:22.008
Source: Ag6/T100/plumed.dat
Originally used with PLUMED version: 2.7
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
UNITS
This command sets the internal units for the code. More details
LENGTH
the units of lengths
=A
TIME
the units of time
=0.0101805
ENERGY
the units of energy
=96.4853329 c:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=1-6
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=1-6
R_0
The r_0 parameter of the switching function
=2.8 r:
GYRATION
Calculate the radius of gyration, or other properties related to it. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1-6 rrot:
COMBINE
Calculate a polynomial combination of a set of other variables. More details
ARG
the input to this function
=c,r
COEFFICIENTS
the coefficients of the arguments in your function
=0.07534,0.99715
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO crot:
COMBINE
Calculate a polynomial combination of a set of other variables. More details
ARG
the input to this function
=c,r
COEFFICIENTS
the coefficients of the arguments in your function
=0.99715,-0.07534
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
UPPER_WALLS
Defines a wall for the value of one or more collective variables, More details
ARG
the arguments on which the bias is acting
=rrot
AT
the positions of the wall
=3.3
KAPPA
the force constant for the wall
=50
LOWER_WALLS
Defines a wall for the value of one or more collective variables, More details
ARG
the arguments on which the bias is acting
=crot
AT
the positions of the wall
=8
KAPPA
the force constant for the wall
=10
METAD
Used to performed metadynamics on one or more collective variables. More details
ARG
the input for this action is the scalar output from one or more other actions
=crot,rrot
SIGMA
the widths of the Gaussian hills
=0.3,0.03
HEIGHT
the heights of the Gaussian hills
=0.2
PACE
the frequency for hill addition
=100
BIASFACTOR
use well tempered metadynamics and use this bias factor
=100
FILE
a file in which the list of added hills is stored
=HILLS
FLUSH
This command instructs plumed to flush all the open files with a user specified frequency. More details
STRIDE
the frequency with which all the open files should be flushed
=100