Buckingham Potential

Dear Dr. Axel Kohlmeyer

Thank you so much for your valuable feedback regarding my problem. Since I’m a beginner I face many trivial problems.
Coming towards your comment on the problem, firstly the cutoff value of 2.5 was a typo. It was actually 20A. Sorry for that. Secondly, as you have mentioned about other interactions (Y-Y, Y-Zr, and Zr-Zr), the parameters for these interactions are not given anywhere in literature. I have no idea how to include the parameters of these interactions.

Regards
Afza shahid

Dear Steve
I have run the simulation using arbitrary values for coefficients of buckingham potential and there is no error but when I give the actual values of coefficients of Buckingham potential there an error saying All pair coeff are not set. Input script is given below:

​that error message is self-explanatory! you are not providing pair_coeff entries for all pairs of atom types. where are the parameters for Y-Y, Y-Zr, and Zr-Zr interactions?
if you use pair_coeff * *, you implicitly assign parameters of all pairs of types.

also, your global non-bonded cutoff of 2.5 angstrom does not make any sense for a system with metal units. it must be wrong.

axel.

Dear Dr. Axel Kohlmeyer

Thank you so much for your valuable feedback regarding my problem. Since
I'm a beginner I face many trivial problems.
Coming towards your comment on the problem, firstly the cutoff value of
2.5 was a typo. It was actually 20A. Sorry for that. Secondly, as you have
mentioned about other interactions (Y-Y, Y-Zr, and Zr-Zr), the parameters
for these interactions are not given anywhere in literature. I have no idea
how to include the parameters of these interactions.

​please refer to the publication where you took those parameters from. the
authors must have given some form of explanation how they handled those
interactions. beyond that, you should discuss with your
adviser/supervisor/mentor. how to handle such a situation is a question
about MD simulations and force fields in general and not a question about
LAMMPS. that makes it off-topic for this list, but very much on-topic for
your adviser/supervisor/mentor.

axel.​