Lammps_quest?

LAMMPS LAMMPS Development
1

In the documentation of fix external:

The fix has a set_callback() method which the external driver can call to pass a pointer to its foo() function. See the couple/lammps_quest/lmpqst.cpp file in the LAMMPS distribution for an example of how this is done. This sample application performs classical MD using quantum forces computed by a density functional code Quest.

though I don’t see subfolder lammps_quest in examples/COUPLE (also COUPLE should be capitalized I think).

2

The text about the coupling to Quest is obsolete. It was using a coupling mechanism that does not exist anymore.

I would recommend to use the C-language library interface (or the Python or Fortran module) to set up the callback. For example, check out: 1.1.9. Utility functions — LAMMPS documentation

3

Thanks, I see.