+
Description
+
The lj/mdf, buck/mdf and lennard/mdf compute the standard 12-6
+Lennard-Jones and Buckingham potential with the addition of a taper
+function that ramps the energy and force smoothly to zero between an
+inner and outer cutoff.
+
+
The tapering, f(r), is done by using the Mei, Davenport, Fernando
+function (Mei).
+
+
where
+
+
Here r_m is the inner cutoff radius and r_cut is the outer cutoff
+radius.
+
+
For the lj/mdf pair_style, the potential energy, E(r), is the
+standard 12-6 Lennard-Jones written in the epsilon/sigma form:
+
+
The following coefficients must be defined for each pair of atoms
+types via the pair_coeff command as in the examples above, or in the
+data file or restart files read by the read_data or
+read_restart commands, or by mixing as described
+below:
+
+- epsilon (energy units)
+- sigma (distance units)
+- r_m (distance units)
+- r_*cut* (distance units)
+
+
+
For the buck/mdf pair_style, the potential energy, E(r), is the
+standard 12-6 Lennard-Jones written in the epsilon/sigma form:
+
+
+- A (energy units)
+- rho (distance units)
+- C (energy-distance^6 units)
+- r_m (distance units)
+- r_*cut*$ (distance units)
+
+
+
For the lennard/mdf pair_style, the potential energy, E(r), is the
+standard 12-6 Lennard-Jones written in the $A/B$ form:
+
+
The following coefficients must be defined for each pair of atoms
+types via the pair_coeff command as in the examples above, or in the
+data file or restart files read by the read_data or read_restart
+commands, or by mixing as described below:
+
+- A (energy-distance^12 units)
+- B (energy-distance^6 units)
+- r_m (distance units)
+- r_*cut* (distance units)
+
+
+
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
+pair_modify shift option for the energy of the
+Lennard-Jones portion of the pair interaction.
+
The lj/cut/coul/long and lj/cut/tip4p/long pair styles support the
+pair_modify table option since they can tabulate
+the short-range portion of the long-range Coulombic interaction.
+
All of the lj/cut pair styles support the
+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 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 and lj/cut/coul/long pair styles support the use of the
+inner, middle, and outer keywords of the 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 run_style command for details.
+
+
+