[gmx-users] Hydrophobic interaction analysis

Justin Lemkul jalemkul at vt.edu
Fri May 13 16:53:48 CEST 2016

On 5/13/16 8:23 AM, Nikhil Maroli wrote:
> We can analyse hydrogen bond numbers, what about total hydrogen bond
> energy between two molecules over time like that in case of hydrophobic

There is no such energy term.  A hydrogen bond is largely electrostatic, though, 
so short-range Coulombic energies might tell you something.  But if you try to 
claim some energy of a specific interaction, it would be unphysical.


> interaction,is there any possibility to know the energy involved in the
> process


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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