Content deleted Content added
Citation bot (talk | contribs) m Alter: title, template type. Add: isbn. Removed parameters. | You can use this bot yourself. Report bugs here. | User-activated. |
Citation bot (talk | contribs) m Add: url. | You can use this bot yourself. Report bugs here.| Activated by User:Nemo bis | via #UCB_webform |
||
Line 1:
The '''Effective Fragment Potential (EFP) method''' is a computational approach designed to describe [[intermolecular interactions]] and environmental effects.<ref name="MSG paper">{{cite journal|last1=Gordon|first1=Mark S.|last2=Freitag|first2=Mark A.|last3=Bandyopadhyay|first3=Pradipta|last4=Jensen|first4=Jan H.|last5=Kairys|first5=Visvaldas|last6=Stevens|first6=Walter J.|title=The Effective Fragment Potential Method: A QM-Based MM Approach to Modeling Environmental Effects in Chemistry|journal=The Journal of Physical Chemistry A|date=January 2001|volume=105|issue=2|pages=293–307|doi=10.1021/jp002747h|url=https://lib.dr.iastate.edu/cgi/viewcontent.cgi?article=1392&context=chem_pubs}}</ref> It is a computationally inexpensive means to describe interactions in non-bonded systems.<ref>{{Cite web|url=https://libefp.github.io|title=libefp: The Effective Fragment Potential method|website=libefp.github.io|access-date=2017-11-15}}</ref><ref>{{cite web|title=Q-Chem 4.3 User's Manual : Effective Fragment Potential Method|url=http://www.q-chem.com/qchem-website/manual/qchem43_manual/sect-efp.html|website=www.q-chem.com}}</ref> It was originally formulated to describe the [[solvent effects]] in complex chemical systems.<ref>{{cite book|last1=Gordon|first1=Mark S.|last2=Slipchenko|first2=Lyudmilla|last3=Li|first3=Hui|last4=Jensen|first4=Jan H.|title=Chapter 10 The Effective Fragment Potential: A General Method for Predicting Intermolecular Interactions|journal=Annual Reports in Computational Chemistry|date=1 January 2007|volume=3|pages=177–193|publisher=Elsevier|doi=10.1016/S1574-1400(07)03010-1|isbn=9780444530882}}</ref> 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.<ref name="MSG paper"/>
==References==
|