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.