Hi;
I want to define Lennard-Jones interaction between two groups of particles.For example, between a group of particles that form a geometric region and beads of a bead-spring chain.Is it possible to define pair_style command for thease two groups? How to define pair coefficients for thease? What should i write instead of I and J in pair_coeff command (pair_coeff I J args)?
Best Regards;
Anora
Hi;
I want to define Lennard-Jones interaction between two groups of
particles.For example, between a group of particles that form a geometric
region and beads of a bead-spring chain.Is it possible to define pair_style
command for thease two groups? How to define pair coefficients for
yes, and no. you have to define new atom types.
non-bonded interaction depend entirely on the
assigned atom types.
but with the region you have a problem, since
you would need to update the atom type based
on the region, if atoms leave or enter the region,
there is nothing that automatically changes the
atom type. so if the atoms in that region don't
move, it should work fine, if they do, you have
to come up with a way to adjust the type during
the run.
thease? What should i write instead of I and J in pair_coeff command
(pair_coeff I J args)?
that part has to remain the same. only that
you have to accommodate the additional
pairs of interactions between the "old" and
the "new" types that used to be the same
before.
axel.