[gmx-users] g_select, only 'one' water within z>=10 and z<=10.1

[Justin Lemkul]

On 7/15/16 9:28 AM, Faezeh Pousaneh wrote:
> Hi,
>
> I want to select only a 'single' water molecule at specific part of my
> simulation box.
> So I try:
>
> g_select    -selrpos whole_mol_com
>
> and select
>
> resname SOL and z >= 10 and z <= 10.1
>
> But depending on time frame I get more than one molecules or sometimes no
> molecules. How can I fix it?
>

Why do you think that the selection criteria should always return exactly one 
water?  I see no reason to think that based on what your syntax specifies.

-Justin

-- 
==================================================

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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