Effective fragment potential method
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
- ^ a b 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.
- ^ "libefp: The Effective Fragment Potential method". libefp.github.io. Retrieved 2017-11-15.
- ^ "Q-Chem 4.3 User's Manual : Effective Fragment Potential Method". www.q-chem.com.
- ^ 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". Annual Reports in Computational Chemistry. 3. Elsevier: 177–193. doi:10.1016/S1574-1400(07)03010-1.