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
INCLUDEFILEcompulsory 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: DISTANCEATOMSthe pair of atom that we are calculating the distance between. =1,2 The DISTANCE action with label dist calculates a single scalar valueRESTRAINTARGthe arguments on which the bias is acting. =distATcompulsory keyword
the position of the restraint =2.0 KAPPAcompulsory 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
dist: DISTANCEATOMSthe pair of atom that we are calculating the distance between. =1,2 The DISTANCE action with label dist calculates a single scalar value
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: DISTANCEATOMSthe pair of atom that we are calculating the distance between. =1,2 The DISTANCE action with label dist calculates a single scalar valueINCLUDEFILEcompulsory 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.incRESTRAINTARGthe arguments on which the bias is acting. =dist ATcompulsory keyword
the position of the restraint =2.0 KAPPAcompulsory 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:DISTANCEINCLUDE 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 RESTRAINTARGthe arguments on which the bias is acting. =dist ATcompulsory keyword
the position of the restraint =2.0 KAPPAcompulsory 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