diff --git a/doc/src/pair_lj_pirani.rst b/doc/src/pair_lj_pirani.rst index bf111503e4..3c3d7b10d8 100644 --- a/doc/src/pair_lj_pirani.rst +++ b/doc/src/pair_lj_pirani.rst @@ -46,37 +46,37 @@ Lennard-Jones (ILJ) potential according to :ref:`(Pirani) `: An additional parameter, :math:`\alpha`, has been introduced in order -to be able to recover the traditional Lennard-Jones (LJ) 12-6 with an adequate +to be able to recover the traditional Lennard-Jones (LJ) 12-6 with a specific choice of parameters. With :math:`R_m \equiv r_0 = \sigma \cdot 2^{1 / 6}`, :math:`\alpha = 0`, :math:`\beta = 12` and :math:`\gamma = 6` it is straightforward to prove that LJ 12-6 is obtained. -This potential provides some advantages with respect to the LJ -potential and can be really useful for molecular dynamics simulations, -as one can see from :ref:`(Pirani) `. +This potential provides some advantages with respect to the standard LJ +potential, as explained in :ref:`(Pirani) `. It can be used for neutral-neutral (:math:`\gamma = 6`), ion-neutral (:math:`\gamma = 4`) or ion-ion systems (:math:`\gamma = 1`). -It removes most of the issues at short- and long-range of the LJ model. +These settings remove issues at short- and long-range for these systems when +a standard LJ model is used. -It is possible to verify that using (:math:`\alpha= 4`), (:math:`\beta= 6`) -and (:math:`\gamma = 6`), at the equilibrium distance, -the first and second derivatives of ILJ coincide with those of LJ 12-6 -( and the reduced force constant amounts to the typical 72). -In this case, LJ provides a long-range coefficient with a factor of 2 compared -with the ILJ. Also, the short-range interaction is overestimated by LJ. +It is possible to verify that using :math:`\alpha= 4`, :math:`\beta= 6` +and :math:`\gamma = 6`, at the equilibrium distance, the first and second +derivatives of ILJ match those of LJ 12-6. In this case, the standard LJ +energy is two times stronger than ILJ at long distances. Also, strength +of the short-range interaction is overestimated by LJ. The ILJ potential solves both problems. -The analysis of a diverse amount of systems verified that (:math:`\alpha= 4`) -works very well. In some special cases (e.g. those involving very small -multiple charged ions) this factor may take a slightly different value. -The parameter (:math:`\beta`) codifies the hardness (polarizability) of the -interacting partners, and for neutral-neutral systems it ranges from 6 to 11. -Moreover, the modulation of (:math:`\beta`) permits to indirectly consider the -role of further interaction components (such as the charge transfer in the -perturbative limit) and mitigates the effect of some uncertainty in the data. +As discussed in :ref:`(Pirani) `, analyses of a +variety of systems showed that :math:`\alpha= 4` generally works very well. +In some special cases (e.g. those involving very small multiple charged ions) +this factor may take a slightly different value. The parameter :math:`\beta` +codifies the hardness (polarizability) of the interacting partners, and for +neutral-neutral systems it ranges from 6 to 11. Moreover, the modulation of +:math:`\beta` can model additional interaction effects, such as charge +transfer in the perturbative limit, and can mitigate the effect of some +uncertainty in the data used to build up the potential function. The following coefficients must be defined for each pair of atoms