SplitLennardJones ----------------- The SplitLennardJones potential is a modified version of the Lennard-Jones potential that uses different energy scales for the repulsive and attractive parts. This allows for more flexibility in tuning the interaction between particles. .. math:: U = \begin{cases} 4\epsilon_r \left[\left(\frac{\sigma}{r}\right)^{12} - \left(\frac{\sigma}{r}\right)^6\right] + (\epsilon_r - \epsilon_a) & \text{if } r < r_c \\ 4\epsilon_a \left[\left(\frac{\sigma}{r}\right)^{12} - \left(\frac{\sigma}{r}\right)^6\right] & \text{if } r_c \leq r < r_{\text{cutoff}} \end{cases} where: * :math:`\epsilon_r` is the repulsive energy scale * :math:`\epsilon_a` is the attractive energy scale * :math:`\sigma` is the distance at which the potential is zero * :math:`r` is the distance between particles * :math:`r_c = 2^{1/6}\sigma` is the cutoff distance between repulsive and attractive regimes ---- * **type**: ``NonBonded``, ``SplitLennardJones`` * **parameters**: * ``cutOffFactor``: ``real``: Interaction range as a multiple of sigma * ``epsilon_r``: ``real``: Repulsive energy scale :math:`[energy]` * ``epsilon_a``: ``real``: Attractive energy scale :math:`[energy]` * **data**: * ``name_i``: ``string``: Type of particle i * ``name_j``: ``string``: Type of particle j * ``epsilon``: ``real``: Potential well depth :math:`[energy]` * ``sigma``: ``real``: Zero-potential distance :math:`[distance]` Example: .. code-block:: "splitLJ":{ "type":["NonBonded","SplitLennardJones"], "parameters":{ "cutOffFactor":2.5, "epsilon_r":1.5, "epsilon_a":1.0, "condition":"all" }, "labels":["name_i", "name_j", "epsilon", "sigma"], "data":[ ["A", "A", 1.0, 1.0], ["A", "B", 1.2, 0.9], ["B", "B", 0.8, 1.1] ] } .. tip:: The SplitLennardJones potential allows for independent control of the repulsive and attractive parts of the interaction, which can be useful for modeling systems with complex interparticle interactions. .. note:: For an explanation of how select the neighbors list (and the use of the `condition` parameter), see the common documentation for the non-bonded potentials.