This is part of the generic module |
Includes an external input file, similar to #include in C preprocessor.
Useful to split very large plumed.dat files. Notice that in PLUMED 2.4 this action cannot be used before the initial setup part of the file (e.g. in the part with UNITS, MOLINFO, etc). As of PLUMED 2.5, INCLUDE can be used in any position of the file.
This input:
c1: COMATOMS=1-100 c2: COMthe list of atoms which are involved the virtual atom's definition.ATOMS=101-202 d: DISTANCEthe list of atoms which are involved the virtual atom's definition.ATOMS=c1,c2the pair of atom that we are calculating the distance between.can be replaced with this input:
Click on the labels of the actions for more information on what each action computeswhere the content of file pippo.dat is
Click on the labels of the actions for more information on what each action computes#SETTINGS FILENAME=pippo.dat # this is pippo.dat c1: COMATOMS=1-100 c2: COMthe list of atoms which are involved the virtual atom's definition.ATOMS=101-202the list of atoms which are involved the virtual atom's definition.The files in this example are rather short, but imagine a case like this one:
Click on the labels of the actions for more information on what each action computesHere
groups.dat
could be a huge file containing group definitions. This groups.dat file might look something like the following example but with more atom indices in the groups.Click on the labels of the actions for more information on what each action computes#SETTINGS FILENAME=groups.dat # this is groups.dat groupa: GROUP ...ATOMS={ 10 50 60 70 80 120 } ... groupb: GROUP ...the numerical indexes for the set of atoms in the group.ATOMS={ 11 51 61 71 81 121 } ...the numerical indexes for the set of atoms in the group.So, included files are the best place where one can store long definitions.
Another case where INCLUDE is very useful is when running multi-replica simulations. Here different replicas might have different input files, but perhaps a large part of the input is shared. This part can be put in a common included file. For instance you could have
common.dat
:Click on the labels of the actions for more information on what each action computes#SETTINGS FILENAME=common.dat # this is common.dat t: TORSIONATOMS=1,2,3,4the four atoms involved in the torsional angleThen
plumed.0.dat
:Click on the labels of the actions for more information on what each action computes