On Mon, 10 Mar 2008 17:46:58 +0800
"" <[EMAIL PROTECTED]> 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
http://md.chem.rug.nl/~periole
-----------------------------------------------------
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