Effective Fragment Potential (EFP) method is a polarizable model potential that provides accurate description of non-covalent interactions. EFP parameters are obtained from electronic structure calculations on each fragment in the gas phase, resulting in a physically meaningful representation of intermolecular interaction energies. Recent advances in development of the EFP method include an extension to biological and polymer systems and a full embedding QM/EFP scheme, in which coupling between QM and EFP subsystems includes quantum-mechanical contributions from Coulomb, polarization, dispersion and exchange-repulsion terms. LibEFP library was developed as a tool to provide EFP and QM/EFP functionality in a streamlined fashion. LibEFP is interfaced with Q-Chem and PSI4 electronic structure packages, with interfaces to GAMESS, NWChem and Molcas being under development. This talk will present a description of these interfaces as well as common challenges that the development of QM/MM and continuum solvent models is faced with, and potential solutions that can be provided by LibEFP as a general instrument for modeling both explicit and implicit solvents.

LibEFP as a route to a general explicit and implicit solvent functionality

255th National Meeting (2018)

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