SLLOD equations of motion and Ewald summation for Lees Edwards boundary conditions

Please reply to the list rather than individuals.

Sorry for the confusion. My question is about LAMMPS. It should read like this: am interested in performing shear flow simulations of molecular fluids by application of the SLLOD equations of motions combined with Lees-Edwards boundary conditions and thermostats. So far I have studied rather simple molecules and small systems, so that I have been able to use computer programs that I have written myself. However, I would like to simulate more realistic systems and technically important molecules, so I have to use a more sophisticated code.

According to the LAMMPS manual the SLLOD equations are implemented in LAMMPS. However, since I want to study ionic systems I wonder whether the Ewald summation for Lees Edwards boundary conditions is implemented.

Lees-Edwards BCs are not implemented in LAMMPS as the triclinic shearing and velocity remapping commands are equivalent.

According to the manual it is not implemented for triclinic unit cells but for the Lees Edwards boundary conditions it is sufficient if the Ewald summation is implemented for monoclinic boundary conditions. Is this the case or not?

Check the k-space documentation http://lammps.sandia.gov/doc/kspace_style.html, you should find an answer.

Best Regards,

Sten Sarman

There is a fix nvt/sllod in LAMMPS. LAMMPS does not
do Lee-Edwards BC, but it does do triclinic boxes with
fix deform, which is the same thing.

All the KSpace solvers, including Ewald and PPPM work
for triclinic geometries.

Steve