Could LAMMPS potential be used within GULP

GULP
1

Dear Prof. Julian,

Suppose I want to use a LAMMPS potential inside GULP,would that be possible.
If yes then could you suggest me the way to do it?

Thanks in advance.

With regards,
Abhikeern

2

Dear Abhikeern
It’s not quite clear what you mean by a “LAMMPS potential” since both GULP and LAMMPS have many different potentials already. Of course it’s possible to implement any potential in GULP that has an energy and is differentiable, that’s assuming it’s not already in the code anyway. The easiest way to add a potential that isn’t there is to use OpenKIM as a mechanism to introduce potentials to either GULP or LAMMPS in a portable way. Otherwise if you are good at coding then you can find a similar potential in the code & just work through the source adding your own variant.
Regards
Julian

1 Like
3

Dear Prof. Julian

Sorry for being unclear with my question. With “use a LAMMPS potential inside GULP” I meant that some potentials are in LAMMPS which are not in GULP.
But your suggestion is helpful of using the openKIM.
Thank you for your help.