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 Читать больше проAlexey 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[…]