I am new to LAMMPS, and I need to write a code to integrate the ReaxFF force field into the LAMMPS platform. I understand that all I need to do is add a line to the makefile and put my files into the LAMMPS src folder, but I am concerned about where the output energy from this force field should be directed to. I would think it isn't enough to spit out a value with any variable name, and the rest of the program may have trouble recognizing the new energy.
I am not fluent in C++, and any help would be much appreciated.
The method for using ReaxFF is in the supporting information for this article:
Development of the ReaxFF Reactive Force Field for Describing Transition Metal Catalyzed Reactions, with Application to the Initial Stages of the Catalytic Formation of Carbon Nanotubes
Kevin D. Nielson, Adri C. T. van Duin, Jonas Oxgaard, Wei-Qiao Deng, and William A. Goddard III
J. Phys. Chem. A; 2005; 109(3) pp 493 - 499;