Modulated patchy Lennard-Jones model

The modulated patchy Lennard-Jones model is given by (Eqs. 4.3 and 4.4)

${\mathrm{\Phi }}_{\mathrm{p}\mathrm{a}\mathrm{t}\mathrm{c}\mathrm{h}\mathrm{y}}({\mathbf{r}}_{ij},{\mathrm{\Omega }}_i,{\mathrm{\Omega }}_j)=\{\begin{array}{ccc}{\mathrm{\Phi }}_{\mathrm{L}\mathrm{J}}(r_{ij})& ;& r_{ij}<{\sigma }_{\mathrm{L}\mathrm{J}}\\ {\mathrm{\Phi }}_{\mathrm{L}\mathrm{J}}(r_{ij})\exp (-\frac{\underset{k_{min},ij}{\overset{2}{\theta }}}{2{\sigma }^2})\exp (-\frac{\underset{l_{min},ji}{\overset{2}{\theta }}}{2{\sigma }^2})& ;& r_{ij}\ge {\sigma }_{\mathrm{L}\mathrm{J}}\end{array}$

where ${\mathrm{\Phi }}_{\mathrm{L}\mathrm{J}}(r_{ij})$ is the Lennard-Jones potential and

References

Related reading

• Emanuela Bianchi, Günther Doppelbauer, Laura Filion, Marjolein Dijkstra, and Gerhard Kahl "Predicting patchy particle crystals: Variable box shape simulations and evolutionary algorithms", Journal of Chemical Physics 136 214102 (2012)