[gmx-users] no peak in rdf graph

Xavier Periole X.Periole at rug.nl
Mon Mar 10 11:06:32 CET 2008

On Mon, 10 Mar 2008 17:46:58 +0800
  "" <zhuliang at tju.edu.cn> wrote:
> Hi all:
>  I have generated the gro and itp file with prodrg. The charge in the itp 
> was modified with lowdin charge of optimized structure. However, when 
> perform a rdf analysis, there is no peak in the rdf graph. Is there anyone 
> have encountered similar phenomena and how to cope with it? Thanks in advance!      
Well, the direct link you make between the change in charges and the rdf is
a bit difficult to follow.
You may want to give some more details.
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XAvier Periole - PhD

NMR & Molecular Dynamics Group
University of Groningen
The Netherlands

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