[gmx-users] g_select vs trjorder

Justin A. Lemkul jalemkul at vt.edu
Thu Mar 8 17:39:52 CET 2012

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 A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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