Effective Fragment Potential Method
From HandWiki
The Effective Fragment Potential (EFP) method is a computational approach designed to describe intermolecular interactions and environmental effects.[1] It is a computationally inexpensive means to describe interactions in non-bonded systems.[2][3] It was originally formulated to describe the solvent effects in complex chemical systems.[4] However, it has undergone vast improvements in the past two decades, and is currently used to represent intermolecular interactions (represented as rigid fragments), and in Molecular Dynamics (MD) simulations as well.[1]
References
- ↑ 1.0 1.1 Gordon, Mark S.; Freitag, Mark A.; Bandyopadhyay, Pradipta; Jensen, Jan H.; Kairys, Visvaldas; Stevens, Walter J. (January 2001). "The Effective Fragment Potential Method: A QM-Based MM Approach to Modeling Environmental Effects in Chemistry". The Journal of Physical Chemistry A 105 (2): 293–307. doi:10.1021/jp002747h. https://lib.dr.iastate.edu/cgi/viewcontent.cgi?article=1392&context=chem_pubs.
- ↑ "libefp: The Effective Fragment Potential method". https://libefp.github.io.
- ↑ "Q-Chem 4.3 User's Manual : Effective Fragment Potential Method". http://www.q-chem.com/qchem-website/manual/qchem43_manual/sect-efp.html.
- ↑ Gordon, Mark S.; Slipchenko, Lyudmilla; Li, Hui; Jensen, Jan H. (1 January 2007). Chapter 10 The Effective Fragment Potential: A General Method for Predicting Intermolecular Interactions. 3. Elsevier. 177–193. doi:10.1016/S1574-1400(07)03010-1. ISBN 9780444530882.
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