[gmx-users] Re: g_analyze

[bharat gupta]

But trjorder can be used to calculate the hydration layer or shell around
residues ... Right ??


On Mon, Nov 11, 2013 at 10:35 AM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 11/10/13 8:30 PM, bharat gupta wrote:
>
>> Thanks for your reply. I was missing the scientific notation part. Now
>> everything is fine.
>>
>> Regarding trjorder, it doesn't measure h-bonds but gives the water nearest
>> to protein.
>>
>>
> I wouldn't try to draw any sort of comparison between the output of
> trjorder and g_hbond.  If you want to measure H-bonds, there's only one
> tool for that.
>
>
> -Justin
>
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> Justin A. Lemkul, Ph.D.
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