Project ID: plumID:21.020
Source: hbr/smd/plumed.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
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
=fs
d1:
DISTANCE
Calculate the distance between a pair of atoms. More details
ATOMS
the pair of atom that we are calculating the distance between
=10,11
NOPBC
ignore the periodic boundary conditions when calculating distances
d2:
DISTANCE
Calculate the distance between a pair of atoms. More details
ATOMS
the pair of atom that we are calculating the distance between
=11,1
NOPBC
ignore the periodic boundary conditions when calculating distances
d3:
DISTANCE
Calculate the distance between a pair of atoms. More details
ATOMS
the pair of atom that we are calculating the distance between
=10,2
NOPBC
ignore the periodic boundary conditions when calculating distances
d4:
DISTANCE
Calculate the distance between a pair of atoms. More details
ATOMS
the pair of atom that we are calculating the distance between
=11,2
NOPBC
ignore the periodic boundary conditions when calculating distances
d5:
DISTANCE
Calculate the distance between a pair of atoms. More details
ATOMS
the pair of atom that we are calculating the distance between
=10,1
NOPBC
ignore the periodic boundary conditions when calculating distances
d6:
DISTANCE
Calculate the distance between a pair of atoms. More details
ATOMS
the pair of atom that we are calculating the distance between
=1,2
NOPBC
ignore the periodic boundary conditions when calculating distances

uwall:
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
=d1,d2,d3,d4,d5,d6
AT
the positions of the wall
=3.0,3.0,3.0,3.0,3.0,3.0
KAPPA
the force constant for the wall
=100,100,100,100,100,100
cv:
COMBINE
Calculate a polynomial combination of a set of other variables. More details
ARG
the input to this function
=d1,d2,d3,d4,d5,d6
COEFFICIENTS
the coefficients of the arguments in your function
=0.661,-0.656,-0.328,0.011,-0.021,0.157
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
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
=cv
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 $
=-2.0
KAPPA0
KAPPA $x $ is equal to the value of the force constants at time STEP $x $
=10000.0
STEP1
This keyword appears multiple times as STEP $x $ with x=0,1,2,
=20000
AT1
AT $x $ is equal to the position of the restraint at time STEP $x $
=1.0
KAPPA1
KAPPA $x $ is equal to the value of the force constants at time STEP $x $
=10000.0
LABEL
a label for the action so that its output can be referenced in the input to other actions
=res ... MOVINGRESTRAINT
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
=2000
PRINT
Print quantities to a file. More details
ARG
the input for this action is the scalar output from one or more other actions
=d1,d2,d3,d4,d5,d6,cv,res.work
STRIDE
the frequency with which the quantities of interest should be output
=2
FILE
the name of the file on which to output these quantities
=colvar