التفاصيل البيبلوغرافية
| العنوان: |
pyEFP: Automatic decomposition of the complex molecular systems into rigid polarizable fragments |
| المؤلفون: |
Nikita O. Dubinets, A. V. Odinokov, Alexander A. Bagaturyants |
| المصدر: |
Journal of Computational Chemistry. 39:807-814 |
| بيانات النشر: |
Wiley, 2017. |
| سنة النشر: |
2017 |
| مصطلحات موضوعية: |
Computer science, Intermolecular force, 02 engineering and technology, General Chemistry, Molecular systems, 010402 general chemistry, 021001 nanoscience & nanotechnology, Electrostatics, 01 natural sciences, 0104 chemical sciences, Computational science, Computational Mathematics, Open source, Ab initio quantum chemistry methods, Polarizability, 0210 nano-technology, Merge (version control) |
| الوصف: |
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: https://github.com/ale-odinokov/pyEFP © 2017 Wiley Periodicals, Inc. |
| تدمد: |
0192-8651 |
| URL الوصول: |
https://explore.openaire.eu/search/publication?articleId=doi_________::1c8d9787dce5872d7ea22161bbb5cc64
https://doi.org/10.1002/jcc.25149 |
| حقوق: |
CLOSED |
| رقم الأكسشن: |
edsair.doi...........1c8d9787dce5872d7ea22161bbb5cc64 |
| قاعدة البيانات: |
OpenAIRE |
