[gmx-users] g_rdf

Justin A. Lemkul jalemkul at vt.edu
Tue Mar 16 12:56:05 CET 2010

politr at fh.huji.ac.il wrote:
> Dear gromacs users,
> I want to calculate radial distribution function around my protein. I 
> want to get g_rdf for water molecules (OW) around my protein and g_rdf 
> for COM of some solutes around my protein. The numbers should be 
> averaged over all the frames. I tried to look at the mailing list but 
> there is some error and as a result I can't open it. Can someone help me 
> with it and give me the command I should use.

The manual and the -h flag should give you the basic information you need to run 
g_rdf.  If there has been "some error" it is useless to say so.  What error did 
you receive?  What was the command line that you tried that gave rise to the 
error?  What Gromacs version are you using?


> Regina
> ----------------------------------------------------------------
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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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