+Syntax: +
+pair_style mie/cut cutoff ++
Examples: +
+pair_style mie/cut 10.0 +pair_coeff 1 1 0.72 3.40 23.00 6.66 +pair_coeff 2 2 0.30 3.55 12.65 6.00 +pair_coeff 1 2 0.46 3.32 16.90 6.31 ++
Description: +
+The mie/cut style computes the Mie potential, given by +
+
+Rc is the cutoff and C is a function that depends on the repulsive and +attractive exponents, given by: +
+
+Note that for 12/6 exponents, C is equal to 4 and the formula is the +same as the standard Lennard-Jones potential. +
+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 +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 all of the mie/cut pair styles can be mixed. +If not explicity defined, both the repulsive and attractive gamma +exponents for different atoms will be calculated following the same +mixing rule defined for distances. The default mix value is +geometric. See the "pair_modify" command for details. +
+This pair style supports the pair_modify shift +option for the energy of the pair interaction. +
+This pair style supports the pair_modify tail +option for adding a long-range tail correction to the energy and +pressure of the pair interaction. +
+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 supports 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. See the run_style command for +details. +
+Restrictions: none +
+Related commands: +
+ +Default: none +
+(Mie) G. Mie, Ann Phys, 316, 657 (1903). +
+ + +(Avendano) C. Avendano, T. Lafitte, A. Galindo, C. S. Adjiman, +G. Jackson, E. Muller, J Phys Chem B, 115, 11154 (2011). +
+ diff --git a/doc/pair_mie.txt b/doc/pair_mie.txt new file mode 100644 index 0000000000..6b576ff4ce --- /dev/null +++ b/doc/pair_mie.txt @@ -0,0 +1,100 @@ +"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 mie/cut command :h3 + +[Syntax:] + +pair_style mie/cut cutoff :pre + +cutoff = global cutoff for mie/cut interactions (distance units) :ul + +[Examples:] + +pair_style mie/cut 10.0 +pair_coeff 1 1 0.72 3.40 23.00 6.66 +pair_coeff 2 2 0.30 3.55 12.65 6.00 +pair_coeff 1 2 0.46 3.32 16.90 6.31 :pre + +[Description:] + +The {mie/cut} style computes the Mie potential, given by + +:c,image(Eqs/pair_mie.jpg) + +Rc is the cutoff and C is a function that depends on the repulsive and +attractive exponents, given by: + +:c,image(Eqs/pair_mie2.jpg) + +Note that for 12/6 exponents, C is equal to 4 and the formula is the +same as the standard Lennard-Jones potential. + +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) +gammaR +gammaA +cutoff (distance units) :ul + +The last coefficient is optional. If not specified, the global +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 all of the mie/cut pair styles can be mixed. +If not explicity defined, both the repulsive and attractive gamma +exponents for different atoms will be calculated following the same +mixing rule defined for distances. The default mix value is +{geometric}. See the "pair_modify" command for details. + +This pair style supports the "pair_modify"_pair_modify.html shift +option for the energy of the pair interaction. + +This pair style supports the "pair_modify"_pair_modify.html tail +option for adding a long-range tail correction to the energy and +pressure of the pair interaction. + +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 supports the use of the {inner}, {middle}, and {outer} +keywords of the "run_style respa"_run_style.html command, meaning the +pairwise forces can be partitioned by distance at different levels of +the rRESPA hierarchy. See the "run_style"_run_style.html command for +details. + +:line + +[Restrictions:] none + +[Related commands:] + +"pair_coeff"_pair_coeff.html + +[Default:] none + +:line + +:link(Mie) +[(Mie)] G. Mie, Ann Phys, 316, 657 (1903). + +:link(Avendano) +[(Avendano)] C. Avendano, T. Lafitte, A. Galindo, C. S. Adjiman, +G. Jackson, E. Muller, J Phys Chem B, 115, 11154 (2011). + +