[gmx-users] gmx genrestr

[Justin Lemkul]

On 11/23/16 5:09 AM, amitbehra at chemeng.iisc.ernet.in wrote:
> Hello,
> I generated a distance matrix for C-alpha of the protein. I included in
> .top file too. But still when I am running grompp there is an error:
> NOTE 2 [file unknown]:
>   disre = no, removed 45753 distance restraints
> Do I need to change anything else apart from justchanging the "define"
> parameter in the mdp file ?
>

There are .mdp settings for using distance restraints.

http://manual.gromacs.org/documentation/2016.1/user-guide/mdp-options.html#nmr-refinement

-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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