acappiello / molecular-dynamics Goto Github PK

Firstly i think you are calculating wrong the potential itself

float lj = 24 * epsilon *
(2 * pow(sigr, 12) / (dist * 1e-10) -
pow(sigr, 6) / (dist * 1e-10)); // Newton.

i cant find out why 24 * epsilon or 2 * pow(sigr,12)

Secondly and most important the final force for this kind of potential can be found here is this
R(r) = 4_ε_ [12_σ^12/r^13 - 6_σ^6/r^7]

Finally its not clear if your bbox is implemented in angstrom units and in general its not clear in what units you are working or at least the version on github is not producing the same results as the one in video (atoms stay on bboxs corners if the computation of force is not altered)...