Dear LAMMPS users,
We are using lj/smooth for a smooth and continuous energy and force of
interaction. But it is hard to understand that the polynomial
coefficients C1, C2, C3, C4 are computed by LAMMPS in the source file,
I was wondering there is any reference related to the theory of
lj/smooth. Or any reference able to cite once we use "lj_smooth".
Thanks a lot.
The code should just be implementing the formula
on the lj/smooth doc page. If that's not
enough, I suggest contacting the person who
contributed that code, listed at the top of the pair_lj_smooth.cpp
file, namely Craig Maloney, UCSB. He might be somewhere
else by now.
Or just look in the literature on smoothing potentials - I think
this is fairly standard to tack on a fitted piece that matches
slopes in the 0 and 1st derivative at the inner cutoff and goes to 0.0 at
the outer cutoff.