[gmx-users] special case g_rdf

[David van der Spoel]

On Thu, 2005-05-26 at 11:24 +0200, Magnus Andersson wrote:
> Hi,
> 
> I want to calculate independent g_rdf's for my protein system which contains a Cl- ion. 
> The specific cases I want to look at are:
> g_{Cl, H}rdf
> g_{Cl, C}rdf
> g_{Cl, O}rdf
> g_{Cl, N}rdf
> Is this possible to do using g_rdf? And if this is the case, how to do it?
Yes, you have to make an appropriate index file. In make_ndx type
a H*
a C* & ! a CL
a O*
a N*
a S*
> 
> Cheers  /  Magnus Andersson
> 
> ------------------------------------------------------------------------------------------------------------------
> Magnus Andersson                               magnus.andersson at chembio.chalmers.se
> Chalmers University of Technology      Phone +46(0)31 7733917
> Dept. of Chemistry and Bioscience
> ------------------------------------------------------------------------------------------------------------------
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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