These are pair styles contributed by users, which can be used if diff --git a/doc/Section_commands.txt b/doc/Section_commands.txt index 60c7057204..6a1f142bd5 100644 --- a/doc/Section_commands.txt +++ b/doc/Section_commands.txt @@ -653,6 +653,7 @@ potentials. Click on the style itself for a full description: "hbond/dreiding/lj"_pair_hbond_dreiding.html, "hbond/dreiding/morse"_pair_hbond_dreiding.html, "kim"_pair_kim.html, +"lcbop"_pair_lcbop.html, "line/lj"_pair_line_lj.html, "lj/charmm/coul/charmm"_pair_charmm.html, "lj/charmm/coul/charmm/implicit"_pair_charmm.html, diff --git a/doc/pair_coeff.html b/doc/pair_coeff.html index 15ab6107bb..1f47c40b39 100644 --- a/doc/pair_coeff.html +++ b/doc/pair_coeff.html @@ -128,6 +128,7 @@ section of this page.
Syntax: +
+pair_style lcbop ++
Examples: +
+pair_style lcbop +pair_coeff * * ../potentials/C.lcbop C ++
Description: +
+The lcbop pair style computes the long-range bond-order potential +for carbon (LCBOP) of (Los and Fasolino). See section II in +that paper for the analytic equations associated with the potential. +
+Only a single pair_coeff command is used with the lcbop style which +specifies an LCBOP potential file with parameters for specific +elements. These are mapped to LAMMPS atom types by specifying N +additional arguments after the filename in the pair_coeff command, +where N is the number of LAMMPS atom types: +
+As an example, if your LAMMPS simulation has 4 atom types and you want +the 1st 3 to be C you would use the following pair_coeff command: +
+pair_coeff * * C.lcbop C C C NULL ++
The 1st 2 arguments must be * * so as to span all LAMMPS atom types. +The first C argument maps LAMMPS atom type 1 to the C element in the +LCBOP file. If a mapping value is specified as NULL, the mapping is +not performed. This can be used when a lcbop potential is used as +part of the hybrid pair style. The NULL values are placeholders for +atom types that will be used with other potentials. +
+The parameters/coefficients for the LCBOP potential as applied to C +are listed in the C.lcbop file to agree with the original (Los and +Fasolino) paper. Thus the parameters are specific to this +potential and the way it was fit, so modifying the file should be done +carefully. +
+Mixing, shift, table, tail correction, restart, rRESPA info: +
+This pair style does not support the pair_modify +mix, shift, table, and tail options. +
+This pair style does not write its information to binary restart +files, since it is stored in potential files. Thus, you +need to re-specify the pair_style and pair_coeff commands 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 styles is part of the MANYBODY package. It is only enabled +if LAMMPS was built with that package (which it is by default). See +the Making LAMMPS section for more info. +
+This pair potential requires the newton setting to be +"on" for pair interactions. +
+The C.lcbop potential file provided with LAMMPS (see the potentials +directory) is parameterized for metal units. You can use +the LCBOP potential with any LAMMPS units, but you would need to +create your own LCBOP potential file with coefficients listed in the +appropriate units if your simulation doesn't use "metal" units. +
+Related commands: +
+ +Default: none +
+(Los and Fasolino) J. H. Los and A. Fasolino, Phys. Rev. B 68, 024107 +(2003). +
+ diff --git a/doc/pair_lcbop.txt b/doc/pair_lcbop.txt new file mode 100644 index 0000000000..2f2e92f433 --- /dev/null +++ b/doc/pair_lcbop.txt @@ -0,0 +1,94 @@ +"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 lcbop command :h3 + +[Syntax:] + +pair_style lcbop :pre + +[Examples:] + +pair_style lcbop +pair_coeff * * ../potentials/C.lcbop C :pre + +[Description:] + +The {lcbop} pair style computes the long-range bond-order potential +for carbon (LCBOP) of "(Los and Fasolino)"_#Los. See section II in +that paper for the analytic equations associated with the potential. + +Only a single pair_coeff command is used with the {lcbop} style which +specifies an LCBOP potential file with parameters for specific +elements. These are mapped to LAMMPS atom types by specifying N +additional arguments after the filename in the pair_coeff command, +where N is the number of LAMMPS atom types: + +filename +N element names = mapping of LCBOP elements to atom types :ul + +As an example, if your LAMMPS simulation has 4 atom types and you want +the 1st 3 to be C you would use the following pair_coeff command: + +pair_coeff * * C.lcbop C C C NULL :pre + +The 1st 2 arguments must be * * so as to span all LAMMPS atom types. +The first C argument maps LAMMPS atom type 1 to the C element in the +LCBOP file. If a mapping value is specified as NULL, the mapping is +not performed. This can be used when a {lcbop} potential is used as +part of the {hybrid} pair style. The NULL values are placeholders for +atom types that will be used with other potentials. + +The parameters/coefficients for the LCBOP potential as applied to C +are listed in the C.lcbop file to agree with the original "(Los and +Fasolino)"_#Los paper. Thus the parameters are specific to this +potential and the way it was fit, so modifying the file should be done +carefully. + +:line + +[Mixing, shift, table, tail correction, restart, rRESPA info]: + +This pair style does not support the "pair_modify"_pair_modify.html +mix, shift, table, and tail options. + +This pair style does not write its information to "binary restart +files"_restart.html, since it is stored in potential files. Thus, you +need to re-specify the pair_style and pair_coeff commands 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. + +[Restrictions:] + +This pair styles is part of the MANYBODY package. It is only enabled +if LAMMPS was built with that package (which it is by default). See +the "Making LAMMPS"_Section_start.html#start_3 section for more info. + +This pair potential requires the "newton"_newton.html setting to be +"on" for pair interactions. + +The C.lcbop potential file provided with LAMMPS (see the potentials +directory) is parameterized for metal "units"_units.html. You can use +the LCBOP potential with any LAMMPS units, but you would need to +create your own LCBOP potential file with coefficients listed in the +appropriate units if your simulation doesn't use "metal" units. + +[Related commands:] + +"pair_airebo"_pair_airebo.html, "pair_coeff"_pair_coeff.html + +[Default:] none + +:line + +:link(Los) +[(Los and Fasolino)] J. H. Los and A. Fasolino, Phys. Rev. B 68, 024107 +(2003). diff --git a/doc/pair_style.html b/doc/pair_style.html index 47ce89f20a..6f3f4c9657 100644 --- a/doc/pair_style.html +++ b/doc/pair_style.html @@ -130,6 +130,7 @@ section of this page.