Modulated patchy Lennard-Jones model

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

$\Phi _{\mathrm {patchy} }({\mathbf {r} }_{ij},{\mathbf {\Omega } }_{i},{\mathbf {\Omega } }_{j})=\left\{{\begin{array}{lll}\Phi _{\mathrm {LJ} }(r_{ij})&;&r_{ij}<\sigma _{\mathrm {LJ} }\\\Phi _{\mathrm {LJ} }(r_{ij})\exp \left(-{\frac {\theta _{k_{min},ij}^{2}}{2\sigma ^{2}}}\right)\exp \left(-{\frac {\theta _{l_{min},ji}^{2}}{2\sigma ^{2}}}\right)&;&r_{ij}\geq \sigma _{\mathrm {LJ} }\end{array}}\right.$

where $\Phi _{\mathrm {LJ} }(r_{ij})$ 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)