diff --git a/doc/pair_meam_spline.html b/doc/pair_meam_spline.html index a21ae9cb76..7c7af62619 100644 --- a/doc/pair_meam_spline.html +++ b/doc/pair_meam_spline.html @@ -53,15 +53,32 @@ information; thus you need to use the mass command to specify it.
Only a single pair_coeff command is used with the meam/spline style -which specifies the spline-based MEAM potential file: +which specifies a potential file with parameters for all needed +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, imagine the Ti.meam.spline file has values for Ti. If +your LAMMPS simulation has 3 atoms types and they are all to be +treated with this potentials, you would use the following pair_coeff +command: +
+pair_coeff * * Ti.meam.spline Ti Ti Ti ++
The 1st 2 arguments must be * * so as to span all LAMMPS atom types. +The three Ti arguments map LAMMPS atom types 1,2,3 to the Ti element +in the potential file. If a mapping value is specified as NULL, the +mapping is not performed. This can be used when a meam/spline +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. +
IMPORTANT NOTE: The meam/spline style currently supports only -single-element MEAM potentials. Thus it cannot be used with -pair_style hybrid command, and with a NULL syntax -in the pair_coeff command, as used by other many-body potentials, to -determine what subset of atom types to apply the potential to. +single-element MEAM potentials. It may be extended for alloy systems +in the future.