[gmx-users] Hydrogen bonds

[Justin Lemkul]

On 5/28/14, 12:59 AM, bharat gupta wrote:
> Hi,
>
> I want to find the interacting hydrogen bonding residues with the residue
> of my choice. I made an index for the residue for which I want to find the
> hydrogen bonds and I get the number of hydrogen bond it makes during the
> simulation. But how can I find the residue with which its making the
> hydrogen bonds.
>

Obtain the existence map and corresponding index file that labels which H-bond 
is which using -hbn -hbm.

-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 601
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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