I am currently implementing a new type of pairwise interaction into LAMMPS. The basic idea is as below:
Each step, first loop over all the pairs to find the pair with minimal pair distance; for this pair, when the distance is smaller than (r<r1), use potential 1 ( FENE® ), otherwise use potential 2 ( FENE(r1) ); for all other pairs, use potential 3 (LJ potential with cutoff=1.13).
since it is a bit different from most pairwise interactions in LAMMPS with uniform potential. I have two general questions:
Besides writing the new *.cpp and *.h files, is there any other file than style_user.h that will be affected ?
about the program structure of this new module: it seems that following the same structure as existed one and adding the same loop (to find minimum) to the beginning of compute(), init_one(), single() separately is not an efficient way. would you please give any suggestions?
Also any comments on this try are welcome.
Thanks in advance!
Case Western Reserve University