pyEFP: Automatic decomposition of the complex molecular systems into rigid polarizable fragments
Publication type: Journal Article
Publication date: 2017-12-26
scimago Q1
wos Q2
SJR: 0.933
CiteScore: 6.5
Impact factor: 4.8
ISSN: 01928651, 1096987X
PubMed ID:
29280158
General Chemistry
Computational Mathematics
Abstract
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.
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7
Total citations:
7
Citations from 2025:
2
(28.57%)
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GOST
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Odinokov A. V. et al. pyEFP: Automatic decomposition of the complex molecular systems into rigid polarizable fragments // Journal of Computational Chemistry. 2017. Vol. 39. No. 13. pp. 807-814.
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Odinokov A. V., Dubinets N. O., Bagatur'yants A. A. pyEFP: Automatic decomposition of the complex molecular systems into rigid polarizable fragments // Journal of Computational Chemistry. 2017. Vol. 39. No. 13. pp. 807-814.
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RIS
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TY - JOUR
DO - 10.1002/jcc.25149
UR - https://doi.org/10.1002/jcc.25149
TI - pyEFP: Automatic decomposition of the complex molecular systems into rigid polarizable fragments
T2 - Journal of Computational Chemistry
AU - Odinokov, Alexey V
AU - Dubinets, Nikita O
AU - Bagatur'yants, A. A.
PY - 2017
DA - 2017/12/26
PB - Wiley
SP - 807-814
IS - 13
VL - 39
PMID - 29280158
SN - 0192-8651
SN - 1096-987X
ER -
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BibTex (up to 50 authors)
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@article{2017_Odinokov,
author = {Alexey V Odinokov and Nikita O Dubinets and A. A. Bagatur'yants},
title = {pyEFP: Automatic decomposition of the complex molecular systems into rigid polarizable fragments},
journal = {Journal of Computational Chemistry},
year = {2017},
volume = {39},
publisher = {Wiley},
month = {dec},
url = {https://doi.org/10.1002/jcc.25149},
number = {13},
pages = {807--814},
doi = {10.1002/jcc.25149}
}
Cite this
MLA
Copy
Odinokov, Alexey V., et al. “pyEFP: Automatic decomposition of the complex molecular systems into rigid polarizable fragments.” Journal of Computational Chemistry, vol. 39, no. 13, Dec. 2017, pp. 807-814. https://doi.org/10.1002/jcc.25149.
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