[gmx-users] rdf wrong convergence

Mark Abraham Mark.Abraham at anu.edu.au
Wed Nov 17 12:58:19 CET 2010

On 17/11/2010 8:07 PM, Raymond wrote:
> I built a system with 2 bulks .left side is liquid side  right is gas .
> But the convergence of the rdf only liquid I calculated is more than 
> 1(about 1.3) .
> I make a comparison with the Previously work I did (liquid only 
> without gas ) the trend is totally same but the convergence is at 1.3
> I don't know  what's wrong with it
> did the problem lie on the .mdp file(maybe the cutoff? my cutoff is 
> 1.9 and the X range of left bulk is 4,the right is 4 too ) or -RDF 
> command or something other

Your description makes it very hard for anyone to help you - they have 
to spend so much time organizing the information that they're just going 
to walk away. In order to do science effectively, you need to be 
methodical, and that has to show in your description of what you've 
done, in order that other people can believe they can actually help you. 
Also consider some of the points here 
http://www.gromacs.org/Support/Mailing_Lists#Mailing_List_Etiquette and 
http://www.gromacs.org/Support about constructing help requests. :-) 
More information about your system preparation and simulation protocol 
is required, and your g_rdf command lines are necessary :-)

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