Including other files

If, for some reason, you want to spread your PLUMED input over a number of files you can use INCLUDE as shown below:

Click on the labels of the actions for more information on what each action computes

INCLUDE 
FILE
compulsory keyword 
file to be included 
=filename  You cannot view the components that are calculated by each action for this input file. Sorry 

So, for example, a single "plumed.dat" file:

Click on the labels of the actions for more information on what each action computes

dist: DISTANCE 
ATOMS
the pair of atom that we are calculating the distance between. 
=1,2 The DISTANCE action with label dist calculates a single scalar value
RESTRAINT 
ARG
the input for this action is the scalar output from one or more other actions. 
=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 The RESTRAINT action with label 

could be split up into two files as shown below:

Click on the labels of the actions for more information on what each action computes

dist: DISTANCE 
ATOMS
the pair of atom that we are calculating the distance between. 
=1,2 The DISTANCE action with label dist calculates a single scalar value
INCLUDE 
FILE
compulsory keyword 
file to be included 
=toBeIncluded.inc The INCLUDE action with label 

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.inc
RESTRAINT 
ARG
the input for this action is the scalar output from one or more other actions. 
=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

# this is wrong:
DISTANCE 
INCLUDE
 could not find this keyword 
 
FILE
 could not find this keyword 
=options.dat  You cannot view the components that are calculated by each action for this input file. Sorry 
RESTRAINT 
ARG
the input for this action is the scalar output from one or more other actions. 
=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