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 e4527c0aa8..b339a5d509 100644 --- a/doc/Section_commands.txt +++ b/doc/Section_commands.txt @@ -530,6 +530,7 @@ full description: "morse"_pair_morse.html, "morse/opt"_pair_morse.html, "peri/pmb"_pair_peri_pmb.html, +"reax"_pair_reax.html, "resquared"_pair_resquared.html, "soft"_pair_soft.html, "sw"_pair_sw.html, diff --git a/doc/pair_coeff.html b/doc/pair_coeff.html index ea9092ca61..47e38fee01 100644 --- a/doc/pair_coeff.html +++ b/doc/pair_coeff.html @@ -130,6 +130,7 @@ the pair_style command, and coefficients specified by the associated
Syntax: +
+pair_style reax hbcut precision ++
Examples: +
+pair_style reax +pair_style reax 10.0 1.0e-5 +pair_coeff * * C H O N ++
Description: +
+The pair style computes the ReaxFF potential of van Duin, Goddard and +co-workers. ReaxFF uses distance-dependent bond-order functions to +represent the contributions of chemical bonding to the potential +energy. Details of the interatomic potential energy calculation are +given in the following publications: (van Duin 2001) +and (van Duin 2003). +
+Parameters for the elements C, H, O, N, S, and Si are given in the +parameter file ffield.reax in the potentials directory. For other +elements, or for specific chemical systems, other parameter files may be +available elsewhere. The format of the parameter file is assumed to be +indentical to that used by van Duin and co-workers. +
+The hbcut and precision settings are optional arguments. If neither +is provided, default settings of hbcut = 10 (Angstroms in real units) +and precision = 1.0e-6 (one part in 10^6) are used. If you wish to +override either of these defaults, then both settings must be specified. +
+Use of this pair style requires that a charge be defined for every +atom. See the atom_style and +read_data commands for details. +
+The thermo variable evdwl stores the sum of all the ReaxFF potential +energy contributions, with the exception of the Coulombic and charge +equilibration contributions which are stored in the thermo variable +ecoul. The output of these quantities is controlled by the +thermo command. +
+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 style is part of the "reax" package. It is only enabled +if LAMMPS was built with that package. See +the Making LAMMPS section for more info. +
+This pair potential ignores the newton settings. Internally, +the newton setting is "on" for the force calculation, but "off" for +the neighbor list. +
+The ffield.reax potential file provided with LAMMPS (see the +potentials directory) is parameterized for real units. +You can use the ReaxFF potential with any LAMMPS units, but you would +need to create your own ffield.reax potential file with coefficients +listed in the appropriate units if your simulation doesn't use "real" +units. +
+Related commands: +
+ +Default: none +
+(van Duin 2001) van Duin, Dasgupta, Lorant, Goddard +Journal of Physical Chemistry A, 105, 9396-9409 (2001). +
+ + +(van Duin 2003) van Duin, Strachan, Stewman, Zhang, Xu, Goddard, +Journal of Physical Chemistry A, 107, 3803-3811 (2003). +
+ diff --git a/doc/pair_reax.txt b/doc/pair_reax.txt new file mode 100644 index 0000000000..75b856af2f --- /dev/null +++ b/doc/pair_reax.txt @@ -0,0 +1,101 @@ +"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 reax command :h3 + +[Syntax:] + +pair_style reax hbcut precision :pre + +hbcut = hydrogen-bond cutoff (distance units) +precision = precision for charge equilibration :ul + +[Examples:] + +pair_style reax +pair_style reax 10.0 1.0e-5 +pair_coeff * * C H O N :pre + +[Description:] + +The pair style computes the ReaxFF potential of van Duin, Goddard and +co-workers. ReaxFF uses distance-dependent bond-order functions to +represent the contributions of chemical bonding to the potential +energy. Details of the interatomic potential energy calculation are +given in the following publications: "(van Duin 2001)"_#van_Duin_2001 +and "(van Duin 2003)"_#van_Duin_2003. + +Parameters for the elements C, H, O, N, S, and Si are given in the +parameter file ffield.reax in the potentials directory. For other +elements, or for specific chemical systems, other parameter files may be +available elsewhere. The format of the parameter file is assumed to be +indentical to that used by van Duin and co-workers. + +The hbcut and precision settings are optional arguments. If neither +is provided, default settings of hbcut = 10 (Angstroms in real units) +and precision = 1.0e-6 (one part in 10^6) are used. If you wish to +override either of these defaults, then both settings must be specified. + +Use of this pair style requires that a charge be defined for every +atom. See the "atom_style"_atom_style.html and +"read_data"_read_data.html commands for details. + +The thermo variable {evdwl} stores the sum of all the ReaxFF potential +energy contributions, with the exception of the Coulombic and charge +equilibration contributions which are stored in the thermo variable +{ecoul}. The output of these quantities is controlled by the +"thermo"_thermo.html command. + +: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 style is part of the "reax" 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. + +This pair potential ignores the "newton"_newton.html settings. Internally, +the newton setting is "on" for the force calculation, but "off" for +the neighbor list. + +The ffield.reax potential file provided with LAMMPS (see the +potentials directory) is parameterized for real "units"_units.html. +You can use the ReaxFF potential with any LAMMPS units, but you would +need to create your own ffield.reax potential file with coefficients +listed in the appropriate units if your simulation doesn't use "real" +units. + +[Related commands:] + +"pair_coeff"_pair_coeff.html + +[Default:] none + +:line + +:link(van_Duin_2001) +[(van Duin 2001)] van Duin, Dasgupta, Lorant, Goddard +Journal of Physical Chemistry A, 105, 9396-9409 (2001). + +:link(van_Duin_2003) +[(van Duin 2003)] van Duin, Strachan, Stewman, Zhang, Xu, Goddard, +Journal of Physical Chemistry A, 107, 3803-3811 (2003). diff --git a/doc/pair_style.html b/doc/pair_style.html index 8edb82b09e..f463340bd5 100644 --- a/doc/pair_style.html +++ b/doc/pair_style.html @@ -132,6 +132,7 @@ the pair_style command, and coefficients specified by the associated