About

This OpenMM plugin implements polarizable multipole electrostatics, primarily aimed at supporting the MPID formulation of the CHARMM Drude force field. However, the code is quite general and many features can be compiled on-the-fly, allowing it to tailor features as required without incurring a performance penalty.

Supported features include:

• Particle mesh Ewald electrostatics.
• Multipoles (up to octopoles).
• Induced dipoles, with a range of solvers to evaluate them.
• Isotropic or anisotropic polarizability.