Dear LAMMPS users,
I am trying to implement a MM3 force field with LAMMPS.
MM3 includes many terms easy to implement (atoms, bond, angles, dihedrals).
However it also includes point dipoles that interact with other dipoles and charges.
These dipoles are supposed to be located on a bond, that is at an intermediate position between two bonded atoms:
x_dipole = x_1 + (x_2 - x_1)*s
where x_1, x_2 are the positions of the two atoms, and s is a constant.
We are wondering if dipoles are implemented in LAMMPS and if there is a way to impose such a constraint.
Thank you very much.
Best regards,
Riccardo Bertossa
Dear LAMMPS users,
I am trying to implement a MM3 force field with LAMMPS.
MM3 includes many terms easy to implement (atoms, bond, angles, dihedrals).
However it also includes point dipoles that interact with other dipoles
and charges.
These dipoles are supposed to be located on a bond, that is at an
intermediate position between two bonded atoms:
x_dipole = x_1 + (x_2 - x_1)*s
where x_1, x_2 are the positions of the two atoms, and s is a constant.
We are wondering if dipoles are implemented in LAMMPS and if there is a
way to impose such a constraint.
particles with point dipoles are available, please see the DIPOLE package.
there also is a precedent for having particles inserted at particular
locations of a bond.
please see pair_style srp (which uses a custom fix to update the positions
inferred from bonds).
it will, however, likely require some significant C++ programming to build
something that fits your needs.
axel.