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--></style></head><body><div data-externalstyle="false" dir="ltr" style="font-family:Calibri,'Segoe UI',Meiryo,'Microsoft YaHei UI','Microsoft JhengHei UI','Malgun Gothic','Khmer UI','Nirmala UI',Tunga,'Lao UI',Ebrima,sans-serif;font-size:12pt;"><div> </div><div data-signatureblock="true"> <div>Hi</div><div> </div><div>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?</div><div> </div><div>Thanks</div><div>Sikandar</div></div></div></body></html>