diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 888a445daa..70a6fe6e35 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -81,6 +81,7 @@ OPT. * :doc:`coul/slater/long ` * :doc:`coul/shield ` * :doc:`coul/streitz ` + * :doc:`coul/tt ` * :doc:`coul/wolf (ko) ` * :doc:`coul/wolf/cs ` * :doc:`dpd (gio) ` diff --git a/doc/src/pair_coul_tt.rst b/doc/src/pair_coul_tt.rst index 885cce073e..165355bd22 100644 --- a/doc/src/pair_coul_tt.rst +++ b/doc/src/pair_coul_tt.rst @@ -10,7 +10,7 @@ Syntax pair_style style args -* style = *coul/tt* +* style = *coul/tt* * args = list of arguments for a particular style .. parsed-literal:: @@ -33,40 +33,40 @@ Examples Description """"""""""" -The *coul/tt* pair styles are meant to be used with force fields that +The *coul/tt* pair style is meant to be used with force fields that include explicit polarization through Drude dipoles. The *coul/tt* pair style should be used as a sub-style within in the :doc:`pair_style hybrid/overlay ` command, in conjunction with a -main pair style including Coulomb interactions and *thole* pair style, -or with *lj/cut/thole/long* pair style that is equivalent to the combination +main pair style including Coulomb interactions and *thole* pair style, +or with *lj/cut/thole/long* pair style that is equivalent to the combination of preceding two. -The *coul/tt* pair styles compute the charge-dipole Coulomb interaction damped +The *coul/tt* pair styles compute the charge-dipole Coulomb interaction damped at short distances by a function .. math:: f_{n,ij}(r) = 1 - c_{ij} \cdot e^{-b_{ij} r} \sum_{k=0}^n \frac{(b_{ij} r)^k}{k!} -This function results from an adaptation to the Coulomb interaction :ref:`(Salanne) +This function results from an adaptation to the Coulomb interaction :ref:`(Salanne) ` of the damping function originally proposed by :ref:`Tang Toennies ` for van der Waals interactions. The polynomial takes the degree 4 for damping the Coulomb interaction. -The parameters :math:`b_{ij}` and :math:`c_{ij}` could be determined from -first-principle calculations for small, mainly mono-atomic, ions :ref:`(Salanne) +The parameters :math:`b_{ij}` and :math:`c_{ij}` could be determined from +first-principle calculations for small, mainly mono-atomic, ions :ref:`(Salanne) `, or else treated as empirical for large molecules. -In pair styles with Drude induced dipoles, this damping function is typically -applied to the interactions between a Drude charge (either :math:`q_{D,i}` on -a Drude particle or :math:`-q_{D,i}` on the respective -Drude core)) and a charge on a non-polarizable atom, :math:`q_{j}`. +In pair styles with Drude induced dipoles, this damping function is typically +applied to the interactions between a Drude charge (either :math:`q_{D,i}` on +a Drude particle or :math:`-q_{D,i}` on the respective +Drude core)) and a charge on a non-polarizable atom, :math:`q_{j}`. -The Tang-Toennies function could also be used to damp electrostatic -interactions between the (non-polarizable part of the) charge of a core, -:math:`q_{i}-q_{D,i}`, and the Drude charge of another, :math:`-q_{D,j}`. -The :math:`b_{ij}` and :math:`c_{ij}` are equal to :math:`b_{ji}` and +The Tang-Toennies function could also be used to damp electrostatic +interactions between the (non-polarizable part of the) charge of a core, +:math:`q_{i}-q_{D,i}`, and the Drude charge of another, :math:`-q_{D,j}`. +The :math:`b_{ij}` and :math:`c_{ij}` are equal to :math:`b_{ji}` and :math:`c_{ji}` in the case of core-core interactions. For pair_style *coul/tt*\ , the following coefficients must be defined for @@ -78,9 +78,9 @@ as in the example above. * degree of polynomial (positive integer) * cutoff (distance units) -The last two coefficients are optional. If not specified the global +The last two coefficients are optional. If not specified the global degree of the polynomial or the global cutoff specified in the pair_style -command are used. In order to specify a cutoff (forth argument), the degree of +command are used. In order to specify a cutoff (forth argument), the degree of the polynomial (third argument) must also be specified. ---------- @@ -95,10 +95,10 @@ Restrictions """""""""""" These pair styles are part of the USER-DRUDE package. They are only -enabled if LAMMPS was built with that package. See the :doc:`Build package +enabled if LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info. -This pair_style should currently not be used with the :doc:`charmm dihedral +This pair_style should currently not be used with the :doc:`charmm dihedral style ` if the latter has non-zero 1-4 weighting factors. This is because the *coul/tt* pair style does not know which pairs are 1-4 partners of which dihedrals. @@ -106,8 +106,8 @@ pairs are 1-4 partners of which dihedrals. Related commands """""""""""""""" -:doc:`fix drude `, :doc:`fix langevin/drude `, -:doc:`fix drude/transform `, +:doc:`fix drude `, :doc:`fix langevin/drude `, +:doc:`fix drude/transform `, :doc:`compute temp/drude `, :doc:`pair_style thole ` diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst index 4feaeacad0..887840cedf 100644 --- a/doc/src/pair_style.rst +++ b/doc/src/pair_style.rst @@ -144,6 +144,7 @@ accelerated styles exist. * :doc:`coul/slater/long ` - long-range smeared out Coulomb * :doc:`coul/shield ` - Coulomb for boron nitride for use with :doc:`ilp/graphene/hbn ` potential * :doc:`coul/streitz ` - Coulomb via Streitz/Mintmire Slater orbitals +* :doc:`coul/tt ` - damped charge-dipole Coulomb for Drude dipoles * :doc:`coul/wolf ` - Coulomb via Wolf potential * :doc:`coul/wolf/cs ` - Coulomb via Wolf potential with core/shell adjustments * :doc:`dpd ` - dissipative particle dynamics (DPD)