+Syntax: +
+pair_style lj/sf cutoff ++
Examples: +
+pair_style lj/sf 2.5 +pair_coeff * * 1.0 1.0 +pair_coeff 1 1 1.0 1.0 3.0 ++
Description: +
+Style lj/sf computes a truncated and force-shifted LJ interaction +(Shifted Force Lennard-Jones), so that both the potential and the +force go continuously to zero at the cutoff (Toxvaerd): +
+
+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: +
+The last coefficient is optional. If not specified, the global +LJ cutoff specified in the pair_style command is used. +
+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 this pair style can be mixed. +Rin is a cutoff value and is mixed like the cutoff. The +default mix value is geometric. See the "pair_modify" command for +details. +
+The pair_modify shift option is not relevant for +this pair style, since the pair interaction goes to 0.0 at the cutoff. +
+The pair_modify table option is not relevant +for this pair style. +
+This pair style does not support the pair_modify +tail option for adding long-range tail corrections to energy and +pressure, since the energy of the pair interaction is smoothed to 0.0 +at the cutoff. +
+This pair style writes its 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. +
+This pair style can only be used via the pair keyword of the +run_style respa command. It does not support the +inner, middle, outer keywords. +
+Restrictions: +
+This pair style is part of the "user-misc" package. It is only +enabled if LAMMPS was built with that package. See the Making +LAMMPS section for more info. +
+Related commands: +
+ +Default: none +
+(Toxvaerd) Toxvaerd, Dyre, J Chem Phys, 134, 081102 (2011). +
+ diff --git a/doc/pair_lj_sf.txt b/doc/pair_lj_sf.txt new file mode 100644 index 0000000000..59dd9e1ec4 --- /dev/null +++ b/doc/pair_lj_sf.txt @@ -0,0 +1,90 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +pair_style lj/sf command :h3 + +[Syntax:] + +pair_style lj/sf cutoff :pre + +cutoff = global cutoff for Lennard-Jones interactions (distance units) :ul + +[Examples:] + +pair_style lj/sf 2.5 +pair_coeff * * 1.0 1.0 +pair_coeff 1 1 1.0 1.0 3.0 :pre + +[Description:] + +Style {lj/sf} computes a truncated and force-shifted LJ interaction +(Shifted Force Lennard-Jones), so that both the potential and the +force go continuously to zero at the cutoff "(Toxvaerd)"_#Toxvaerd: + +:c,image(Eqs/pair_lj_sf.jpg) + +The following coefficients must be defined for each pair of atoms +types via the "pair_coeff"_pair_coeff.html command as in the examples +above, or in the data file or restart files read by the +"read_data"_read_data.html or "read_restart"_read_restart.html +commands, or by mixing as described below: + +epsilon (energy units) +sigma (distance units) +cutoff (distance units) :ul + +The last coefficient is optional. If not specified, the global +LJ cutoff specified in the pair_style command is used. + +:line + +[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 this pair style can be mixed. +Rin is a cutoff value and is mixed like the cutoff. The +default mix value is {geometric}. See the "pair_modify" command for +details. + +The "pair_modify"_pair_modify.html shift option is not relevant for +this pair style, since the pair interaction goes to 0.0 at the cutoff. + +The "pair_modify"_pair_modify.html table option is not relevant +for this pair style. + +This pair style does not support the "pair_modify"_pair_modify.html +tail option for adding long-range tail corrections to energy and +pressure, since the energy of the pair interaction is smoothed to 0.0 +at the cutoff. + +This pair style writes its information to "binary restart +files"_restart.html, so pair_style and pair_coeff commands do not need +to be specified in an input script that reads a restart file. + +This pair style can only be used via the {pair} keyword of the +"run_style respa"_run_style.html command. It does not support the +{inner}, {middle}, {outer} keywords. + +:line + +[Restrictions:] + +This pair style is part of the "user-misc" package. It is only +enabled if LAMMPS was built with that package. See the "Making +LAMMPS"_Section_start.html#2_3 section for more info. + +[Related commands:] + +"pair_coeff"_pair_coeff.html + +[Default:] none + +:line + +:link(Toxvaerd) +[(Toxvaerd)] Toxvaerd, Dyre, J Chem Phys, 134, 081102 (2011).