Plumed for LangevinIntegrators

The integrator can be coupled to Plumed (https://www.plumed.org/). Plumed should be set up a priori in your system. The library should be accessible at (pre)compile time, to test it run ldd <path to>/lib/libplumed.so where <path to> is the path used as argument in the configure of plumed. Usually /usr/local. If that does not work add plumed library path to LDLIBRARYPATH. In general, it should work out of the box when plumed is installed in standard location. In case we need to specify location of plumed include file, we can use environment variable PLUMEDINCLUDEPATH to setup the path to PLUMEDINCLUDEPATH/plumed/wrapper/Plumed.h

It have been tested with Plumed v2.5 to 2.7.

As plumed consider to observe a 3D system of N atoms, the coordinate of the system are feeded to plumed as (for a 5D systems)

(x1,x2,x3) (x4,x_5,0)

Extra coordinate are set to zero. Then coordinate can be obtained in plumed via the POSITION keyword, using ATOM=1 to get the first three coordinates in x,y,z, and so forth.

Note that Plumed add a significant overhead to the run time. So depending of your need that could be a good move to implemented the needed functionnality into a Fix (see fix.jl for examples).

To use this plumed extension you should have import the LangevinIntegratorsPlumedExt module