[lammps-users] Creating new force field

Hello all,

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;


Eric Caruana

Hi Eric. Aidan Thompson, one of my colleagues here at
Sandia, has built the ReaxFF into his MD code, GRASP.
I requested that he write a response to your question.
I'll paste his response below. -Paul


That is an interesting idea. Steve Plimpton and I
have talked about putting ReaxFF into LAMMPS, but so
far it has not happened. Because LAMMPS is a parallel
code, there are lots of issues related to how the
ReaxFF force calculation can be distributed over
multiple processors, each of which has only partial
information about the system. I have put ReaxFF into
GRASP, another parallel MD code developed at Sandia.
If you are already using the serial ReaxFF code from
Caltech, I can send you GRASP with the ReaxFF module.