I am interested in writing my own molecular dynamics code that uses a polarizable force-field. I am wondering if there are relatively simple "toy repositories" for these models such as is very common for pairwise FF's. The Allen-Tildesly python/fortran GIT repo is an excellent example for pair-wise additive models.

There are three types of polarizable force-fields that meet the criteria that I am after:

  1. atomic multipoles
  2. drude oscillators
  3. fluctuating charge models.

What these have in common is an underlying pairwise additive force-field that in addition accounts for the many body contribution from polarizability.

This is all under the molecular mechanics umbrella, not ab-initio or more rigorous. A well written code should be able to sample in the nano-seconds per day for thousands of molecules, on 12 or less cpus, with the type of polarizable model I am after.


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