I am doing simulations with graphene sheets with water in between them. While I work on this problem, I am also trying to write an MD code (purely for my own understanding, to ensure that I know what LAMMPS is actually doing) to do the same problem on a smaller scale. I use the lj/charmm/coul/long pair style, and, unfortunately, the documentation states that an additional damping term is used for use with K-Space, but does not state what that damping term is. I was wondering if anyone in the LAMMPS community could provide some help on this issue.
I am doing simulations with graphene sheets with water in between them.
While I work on this problem, I am also trying to write an MD code (purely
for my own understanding, to ensure that I know what LAMMPS is actually
doing) to do the same problem on a smaller scale. I use the
lj/charmm/coul/long pair style, and, unfortunately, the documentation states
that an additional damping term is used for use with K-Space, but does not
state what that damping term is. I was wondering if anyone in the LAMMPS
community could provide some help on this issue.
this is the real space part of an ewald sum.
which uses an erfc() damping term.
read up on how ewald summation works and
you'll get to see what this is.
axel.