Gay-Berne - Interaction between ellipsoids and spheres

Please continue to post to the mail list, not to me personally.

I don’t know the answer to your Q. I suggest you contact

the author of the Gay Berne potential in LAMMPS, Mike Brown (CCd),

now at Intel. I doubt there is an issue with the pair style, probably

with your interpretation of the results, but maybe he can clarify.


Hello all,

I have found the source of my problem, which is not a problem in LAMMPS, but rather a result of the Gay-Berne potential. The paper by Everaers and Ejtehadi [1] clearly states that the approximation in equation 8 fails for two particles of unequal radii.

Thanks for the help.



[1] Everaers and Ejtehadi, Phys Rev E, 67, 041710 (2003).