OpenMMPol

OpenMMPol is an open-source library to interface quantum chemical software with atomistic polarizable embedding. With OpenMMPol any quantum mechanical method that is able to provide the electrostatic potential, field, and field gradient for a given electronic density could be coupled to polarizable embedding with. Through simple interface functions, it allows to compute the QM/AMOEBA contribution to the energy and to the selected Hamiltonian. OpenMMPol also implements all the non-electrostatic terms of the MM force field (Van der Waals and bonded interactions). This allows the host code to compute the full potential for the embedded system. OpenMMPol is written in Fortran and is distributed with interfaces to C, Fortran and Python3. OpenMMPol is written and maintained by the MoLECoLab (Modeling Light & Environment in Complex Systems) research group at the University of Pisa (molecolab.dcci.unipi.it).