Dear lammps community,
I'm simulating charged systems in slab geometry. My box consists of charged liquid between isolated walls. The simplest method to simulate such systems is to define a box size in non-periodic direction larger then the actual size occupied by the particles. However, this method requires correction of energy and forces due to the dipole moment of the box (see, for example, D. Frenkel & B. Smith "Understanding Molecular Simulation" book). I'm wondered if it is possible to apply this kind of correction in lammps?
Thanks in advance for any suggestions!
Best regards,
Yury Fomin
Dear lammps community,
I'm simulating charged systems in slab geometry. My box consists of charged liquid between isolated walls. The simplest method to simulate such systems is to define a box size in non-periodic direction larger then the actual size occupied by the particles. However, this method requires correction of energy and forces due to the dipole moment of the box (see, for example, D. Frenkel & B. Smith "Understanding Molecular Simulation" book). I'm wondered if it is possible to apply this kind of correction in lammps?
Yes, there is a slab correction for kspace styles in lammps. Please
have a closer look at the corresponding pages in the lammps manual.
Axel.
Thank you, Axel, for your reply! And sorry for the question I had to look through the manual more attentively before asking.
Kind regards,
Yury Fomin