INCLUDE

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.

Compulsory keywords

FILE	file to be included

Examples

This input:

c1: COM ATOMS=1-100
c2: COM ATOMS=101-202
d: DISTANCE ATOMS=c1,c2
PRINT ARG=d

can be replaced with this input:

INCLUDE FILE=pippo.dat
d: DISTANCE ATOMS=c1,c2
PRINT ARG=d

where the content of file pippo.dat is

#SETTINGS FILENAME=pippo.dat
# this is pippo.dat
c1: COM ATOMS=1-100
c2: COM ATOMS=101-202

The files in this example are rather short, but imagine a case like this one:

INCLUDE FILE=groups.dat
c: COORDINATION GROUPA=groupa GROUPB=groupb R_0=0.5
METAD ARG=c HEIGHT=0.2 PACE=100 SIGMA=0.2 BIASFACTOR=5

Here groups.dat could be huge file containing group definitions such as

#SETTINGS FILENAME=groups.dat
# this is groups.dat
groupa: GROUP ...
  ATOMS={
    10
    50
    60
## imagine a long list here
    70
    80
    120
  }
...
groupb: GROUP ...
  ATOMS={
    11
    51
    61
## imagine a long list here
    71
    81
    121
  }
...

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:

#SETTINGS FILENAME=common.dat
# this is common.dat
t: TORSION ATOMS=1,2,3,4

Then plumed.0.dat:

# this is plumed.0.dat
INCLUDE FILE=common.dat
RESTRAINT ARG=t AT=1.0 KAPPA=10

And plumed.1.dat:

# this is plumed.1.dat
INCLUDE FILE=common.dat
RESTRAINT ARG=t AT=1.2 KAPPA=10

Warning

Remember that when using multi replica simulations whenever plumed tried to open a file for reading it looks for a file with the replica suffix first. This is true also for files opened by INCLUDE!

As an example, the same result of the inputs above could have been obtained using the following plumed.dat file:

#SETTINGS NREPLICAS=2
t: TORSION ATOMS=1,2,3,4
INCLUDE FILE=other.inc

Then other.0.inc:

#SETTINGS FILENAME=other.0.inc
# this is other.0.inc
RESTRAINT ARG=t AT=1.0 KAPPA=10

And other.1.inc:

#SETTINGS FILENAME=other.1.inc
# this is other.1.inc
RESTRAINT ARG=t AT=1.2 KAPPA=10