[gmx-developers] double sum over neighbor list

mashayak at votca.org mashayak at votca.org
Fri May 31 19:03:45 CEST 2013




I am tyring to compute total virial, i.e. sum_i sum_j (rij*Fij). To achieve this, I am making modifications in the gmx_nb_generic_kernel() function in nb_generic.c. In it, I see that atoms I and j are accessed from neighbor lists to determine forces on atom I . My question is that in this loop do I have to take care of double counting pair forces, i.e. will the pair of atom I and j be accessed twice or just once?



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