Hi,
I want to do thermal dynamic integration with lammps. I build lammps as a
library for my own code.
I need to change the parameter "bigA" in the tersoff potential as a function
of lamda. How can I get access to this parameter?
this is tricky and probably not such a good idea, since bigA is stored
in a per-element array.
it would be more straightforward to introduce a by-type-pair array
with a scaling factor defaulting to 1.0 (scale), similar to what is
done in, e.g. pair style coul/cut and then provide access to this
property via the Pair::extract() method.
after all, changing bigA will only scale the pair-wise (repulsive)
contribution, while a scale factor could be systematically applied to
specific pairs of types.