Alexey V. Odinokov, Nikita O. Dubinets and Alexander A. Bagaturyants, pyEFP: Automatic Decomposition of the Complex Molecular Systems into Rigid Polarizable Fragments, Journal of Computational Chemistry 2018, 39(13), 807-814

pyEFP: Automatic decomposition of the complex molecular systems into rigid polarizable fragments

by Alexey V. Odinokov, Nikita O. Dubinets, Alexander A. Bagaturyants.


We present an open source tool able to describe intermolecular electrostatic interactions within the framework of the effective fragment potential (EFP) method. Complex molecular structure is subdivided into compact rigid fragments and parameters of their interactions are obtained from ab initio calculations. Automatic procedure allows for searching of these parameters into the existing database and merge new fragments into it. A set of standard fragments useful for the studies of organic semiconductors is also provided. Input files both for purely EFP and hybrid QM/MM calculations can be generated. The program is written in python and freely available on GitHub: © 2017 Wiley Periodicals, Inc.