Hello everyone

I want to calculate **sum_i{sum_j(r_ij*f_ij)} **where all i and j atoms belong to the same group G. This means, among all the neighbors of an atom i, **only** those j atoms should be used in the summation that belong to group G.

Dose anyone has any idea how I could calculate it?

thank you in advance for your time

best regards,

Abolfalz

Hello everyone

I want to calculate *sum_i{sum_j(r_ij*f_ij)} *where all i and j atoms

belong to the same group G. This means, among all the neighbors of an atom

i, *only *those j atoms should be used in the summation that belong to

group G.

Dose anyone has any idea how I could calculate it?

i don't think, that there is a ready-to-use feature for that. you'll have

to program it in C++ as a custom compute style.

axel.