[gmx-users] Regarding the Pi-Pi and pi-cation interaction

Justin Lemkul jalemkul at vt.edu
Thu Oct 30 13:10:50 CET 2014

On 10/30/14 7:54 AM, rama david wrote:
> Dear Ivan,
>         Thank you. I also think what you are saying that is right.
> I will also goes through the article. Thank you for article
> I actually run the system with simple Gromos96 5316 FF and amber 03 ff.  I
> dont think it will
> help me

I honestly doubt most additive force fields will ever properly capture pi-pi or 
cation-pi interactions.  Polarizable models are much more likely to do this, 
though it's not something I have looked into much.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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