I was wondering if anyone has any suggestions as to how to build a cylindrical particle in LAMMPS; from experience and having searched through earlier suggestions on this wonderful mailing list, I believe there might be a way around it by grouping particles to represent a rigid body and using aspherical particles, but the ellipsod particle (Gay-Berne) does not seem to be good enough because what I need ideally is a cylinder/spherocylinder.
Please find the picture attached-- the particle of interest is the purple one.
Thank you in advance for your time!
I was wondering if anyone has any suggestions as to how to build a
cylindrical particle in LAMMPS; from experience and having searched through
earlier suggestions on this wonderful mailing list, I believe there might be
a way around it by grouping particles to represent a rigid body and using
aspherical particles, but the ellipsod particle (Gay-Berne) does not seem to
be good enough because what I need ideally is a cylinder/spherocylinder.
in my personal opinion, what would be a good model depends very much
on what *else*, if anything, you want to simulate in your system, what
kind of resolution of the model you are aiming for and what kind of
information you want to extract from that. in general, *any* object
with edges is very difficult to model with a single expression,
representing it as an expansion of spherical lj interactions has been
quite successfully employed by the group of sharon glotzer. i don't
think that aspherical particles will buy you much as the computation
of their interactions is much more time consuming, while LJ
interactions are particularly fast, especially when they are short
ranged.
If you can build a cylinder out of overlapped spherical particles,
then you can model it as a rigid body in LAMMPS. You haven’t
said what kind of interactions you want between cylinder/cylinder
or cylinder/point particles. If its just LJ, then LAMMPS can
do that. If it’s something else, maybe not.
