I am trying to implement a pairwise potential in lammps that is effectively a combination of an lj/cut potential and another angular potential. Basically when atoms are within the cutoff distance, the potential is the sum of an lennard jones potential and an angular potential. Outside the cutoff distance, the potential is the product of the angular potential with another translational potential.
I’m wondering whether the hybrid/overlay style can be used to implement this potential. Otherwise, is it possible to implement the lj/cut potential individually and apply the angular potential as a fix?
Thanks,Avik Mondal
I am trying to implement a pairwise potential in lammps that is
effectively a combination of an lj/cut potential and another angular
potential. Basically when atoms are within the cutoff distance, the
potential is the sum of an lennard jones potential and an angular
potential. Outside the cutoff distance, the potential is the product of the
angular potential with another translational potential.
I'm wondering whether the hybrid/overlay style can be used to implement
this potential. Otherwise, is it possible to implement the lj/cut potential
individually and apply the angular potential as a fix?
why so complicated? since you have to implement a new pair style anyway,
why not make it simply completely self-contained?
the code for a standard lj/cut interaction is rather minimal, and you can
easily "borrow" it from one of the other implementations. it may be most
helpful to have a look at manybody potentials like sw or tersoff as
template.
axel.