[gmx-users] hydrophobic interactions

[Justin Lemkul]

On 1/11/16 11:53 AM, Chiara Bello wrote:
> Dear gromacs users,
>
> I am interested in quantify the intermolecolar hydrophobic interactions of my aggregating system over the trajectories. Is it possible in gromacs?
>

Of course. But you need to define what you want to quantify. Contact, SASA, etc. 
are all easily calculated using existing analysis tools.

-Justin

-- 
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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
http://mackerell.umaryland.edu/~jalemkul

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