I would like to make a new type of potential that is not currently supported by Lammps. Unfortunately, I am not very familiar with the development of large C++ codes and hacking is not something I ever do well, so I apologize in advance for
asking this question.
The feature I want to add is similar to
pair_lj_cut_coul_long.cpp/.h, so I’ve copied these two files to pair_t1_t2_t3_t4.cpp/.h. I think I see how to modify the code to do what I want, but for the moment I’ve just exactly copied the files, and only replaced PairLJCutCoulLong (in all places it appears) with PairT1T2T3T4. In addition, I’ve replaced
PairStyle(t1/t2/t3/t4,PairT1T2T3T4) in pair_t1_t2_t3_t4.h.
I then rebuild (first make clean-all, then make) Lammps and everything seems fine.
However, when I modify my input file (which worked fine with pair_style lj/cut/coul/long) to pair_style t1/t2/t3/t4, I get
ERROR: Invalid pair style (…/force.cpp:175). So, obviously I’ve missed something, or done something wrong.
I would appreciate any help, or if you could point me to a helpful resource.
to be very helpful, but unfortunately, I’m still misunderstanding something.