[gmx-users] is there any tool for flexibility?

Justin Lemkul jalemkul at vt.edu
Sun Sep 1 18:03:59 CEST 2013



On 9/1/13 11:36 AM, Albert wrote:
> Hello:
>
>   I've finished a MD with Gromacs and I found that the water molecules inside
> certain region of my protein is very flexible: the movement of them are very
> fast; in other region there are very stable. I am just wondering is there any
> tool in Gromacs can differentiate the water molecules' flexibility?
>

Maybe g_msd or g_rmsf, but I don't think there's anything specifically designed 
to address water molecules, and the term "flexibility" can have far too many 
meanings ;)

-Justin

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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
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jalemkul at outerbanks.umaryland.edu | (410) 706-7441

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