[gmx-users] g_select vs trjorder

[Justin A. Lemkul]

leila karami wrote:
> Dear Justin
> 
> You are wright. The two output files should not be equivalent.
> 
> If I want to know residue number of water molecules being within x nm of 
> protein, which tool is the best for me?
> 

If you simply want to identify which residues they are, then maybe g_dist -dist, 
or otherwise using g_select to find OW atoms within whatever your distance is, 
since the count of OW will be the number of molecules of water within that distance.

-Justin

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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