The CFF91 force field is bottled with LAMMPS. It has equivalence and auto_equivalence sections.
What are the differences between the two sections? The msi2lmp appears to read in the equivalence section
for replacing a specific atom type with a coarser grain atom type for the purpose of determining parameters for
a geometry in the molecule or between molecules.
Does auto_equivalence do the same thing for the specified atom categories listed? Do the underscores ( e.g. h_)
refer to h being the base atom type to use if the higher level atom type say (oh) can’t be found in the parameter table?
The CFF91 force field is bottled with LAMMPS. It has equivalence and
auto_equivalence sections.
i didn't know that LAMMPS came in bottles. where do i get one?
What are the differences between the two sections? The msi2lmp appears to
read in the equivalence section
for replacing a specific atom type with a coarser grain atom type for the
purpose of determining parameters for
a geometry in the molecule or between molecules.
this has very little to do with LAMMPS, but rather with the CFF91 force
field and how it is translated to match the functional forms in LAMMPS.
msi2lmp is a contributed tool. so for inquiries about it,
you'd have to contact the authors, only that the tools
has been largely unmaintained for a long time now.
Does auto_equivalence do the same thing for the specified atom categories
listed? Do the underscores ( e.g. h_)
refer to h being the base atom type to use if the higher level atom type
say (oh) can't be found in the parameter table?
these are questions that related to the force field and the
file format that you use as input, and thus you should
consult the documentation about those, not lammps.
