the pair of atom that we are calculating the distance between.
=1,2 The DISTANCE action with label dist calculates a single scalar value
plus a "toBeIncluded.inc" file
Click on the labels of the actions for more information on what each action computes
#SETTINGS FILENAME=toBeIncluded.inc# this is toBeIncluded.incRESTRAINT
ARG
the arguments on which the bias is acting.
=dist
AT
compulsory keyword
the position of the restraint
=2.0
KAPPA
compulsory keyword ( default=0.0 )
specifies that the restraint is harmonic and what the values of the force constants
on each of the variables are
=1.0 You cannot view the components that are calculated by each action for this input file. Sorry
However, when you do this it is important to recognize that INCLUDE is a real directive that is only resolved after all the Comments have been stripped and the Continuation lines have been unrolled. This means it is not possible to do things like:
Click on the labels of the actions for more information on what each action computes