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

[Faezeh Pousaneh]

I undrestand my command is not correct for having one water. So it is my
question how to change the command to have a single molecule?



Best regards


On Fri, Jul 15, 2016 at 3:35 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> 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.
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>
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
> http://mackerell.umaryland.edu/~jalemkul
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