adding new Coulomb terms

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1

Hello everyone,

I want to add a distance-dependent dielectric function into LAMMPS for the electrostatics (doesn’t need kspace), and possibly the Generalized Born approximation. What source files should I look into and has any work been done on this before? I just see coul/diel and coul/charmm/implicit, which seem to be a very simple distance-dependent dielectric function.

I was hoping to compute how buried my groups are (vs. empty solvent space) for future developments into computing the non-polar solvation free energy of lipids in an aggregate in implicit solvation models. Maybe this could be a potential in LAMMPS?

Thanks,
Luke Czapla, CUNY

2

Any of the pair styles you mention or related ones, e.g. lj/charmm/coul/charmm

would be a good starting point. If you develop a new (or derived)
pair style, then yes we would like to add it to the main LAMMPS distro.

Steve