Hi Serge,
IFF is a bonded force field (bond_style
, angle_style
, etc.) as opposed to a pair_style
type potential, so it is handled in a different manner by KIM. This IFF potential has 75 atom types that are defined in its parameter file (openkim.org/files/SM_039297821658_000/IFF-supermodel.params). You need to specify this number (75) in your create_box
command. You also need to use the appropriate types (as preset in the file linked above). For example, if your simulation contains atoms of IFF type oy1
, they would be referred to as atom type 7 in your LAMMPS script. We are in the process of implementing a more flexible approach that would directly use string labels for atom species (like oy1
) in LAMMPS input scripts and data files, but that’s not quite ready yet.
Best,
Ellad
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