[gmx-users] g_select same residue as

[Justin Lemkul]

On 3/5/15 5:56 AM, xy21hb wrote:
> Dear GMXers,
>
>
> I used g_select to select some distance e.g. 5A of the solvent e.g. water w.r.t. a protein,
> The results gives atoms within that range. However, what if I need to have those solvent molecules that have at least one atom in the range listed?
> So it is pretty much like "same residue as" in VMD. Can gromacs do that?
>

Yes, in fact that syntax is actually the same: "same residue as within 0.5 of ..."

-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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