diff --git a/doc/src/pair_smatb.rst b/doc/src/pair_smatb.rst index fb42fe0b7a..0a54e124e0 100644 --- a/doc/src/pair_smatb.rst +++ b/doc/src/pair_smatb.rst @@ -34,9 +34,9 @@ given by .. math:: - E = 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - - \left(\frac{\sigma}{r}\right)^6 \right] - \qquad r < r_c + E_i = + \sum_{j,R_{ij}\leq R_c} A e^{-p \left(\frac{R_{ij}}{R_{0}}-1\right)} + -\sqrt{\sum_{j,R_{ij}\leq R_c}\Xi^2 e^{-2q\left(\frac{R_{ij}}{R_{0}}-1\right)}}. :math:`r_c` is the cutoff. @@ -62,43 +62,6 @@ distance for the potential, not as the energy minimum at :math:`2^{\frac{1}{6}} The last coefficient is optional. If not specified, the global LJ cutoff specified in the pair_style command are used. ----------- - -A version of these styles with a soft core, *lj/cut/soft*, suitable -for use in free energy calculations, is part of the FEP package and -is documented with the :doc:`pair_style */soft ` -styles. - ----------- - -.. include:: accel_styles.rst - ----------- - -Mixing, shift, table, tail correction, restart, rRESPA info -""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" - -For atom type pairs I,J and I != J, the epsilon and sigma coefficients -and cutoff distance for all of the lj/cut pair styles can be mixed. -The default mix value is *geometric*. See the "pair_modify" command -for details. - -All of the *lj/cut* pair styles support the -:doc:`pair_modify ` shift option for the energy of the -Lennard-Jones portion of the pair interaction. - -All of the *lj/cut* pair styles support the -:doc:`pair_modify ` tail option for adding a long-range -tail correction to the energy and pressure for the Lennard-Jones -portion of the pair interaction. - -All of the *lj/cut* pair styles write their information to :doc:`binary restart files `, so pair_style and pair_coeff commands do -not need to be specified in an input script that reads a restart file. - -The *lj/cut* pair styles support the use of the -*inner*, *middle*, and *outer* keywords of the :doc:`run_style respa ` command, meaning the pairwise forces can be -partitioned by distance at different levels of the rRESPA hierarchy. -The other styles only support the *pair* keyword of run_style respa. See the :doc:`run_style ` command for details. ---------- @@ -107,14 +70,6 @@ Related commands """""""""""""""" * :doc:`pair_coeff ` -* :doc:`pair_style lj/cut/coul/cut ` -* :doc:`pair_style lj/cut/coul/debye ` -* :doc:`pair_style lj/cut/coul/dsf ` -* :doc:`pair_style lj/cut/coul/long ` -* :doc:`pair_style lj/cut/coul/msm ` -* :doc:`pair_style lj/cut/coul/wolf ` -* :doc:`pair_style lj/cut/tip4p/cut ` -* :doc:`pair_style lj/cut/tip4p/long ` Default """"""" diff --git a/src/pair_smatb.h b/src/pair_smatb.h index d87546ecd1..a18392fab1 100644 --- a/src/pair_smatb.h +++ b/src/pair_smatb.h @@ -74,8 +74,8 @@ class PairSMATB : public Pair { /* latex form of the potential (R_c is cutOffEnd, \Xi is QSI): E_i = - \sum_{j,R_{ij}\leq R_c} A e^{-p \lrt{\frac{R_{ij}}{R_{0}}-1}} - -\sqrt{\sum_{j,R_{ij}\leq R_c}\Xi^2 e^{-2q\lrt{\frac{R_{ij}}{R_{0}}-1}}}. + \sum_{j,R_{ij}\leq R_c} A e^{-p \left(\frac{R_{ij}}{R_{0}}-1\right)} + -\sqrt{\sum_{j,R_{ij}\leq R_c}\Xi^2 e^{-2q\left(\frac{R_{ij}}{R_{0}}-1\right)}}. NB::this form does not have the polynomial link to 0 for the cut off */