chiradip chatterjee wrote:
Hi Chris.
thanks for ur reply. But could you please tell me the
command to integrate the rdf to first maximum.
You can do this yourself in a spreadsheet, for example. It's a fact of
life that not everything that every user might ever want to do has been
implemented in the finite tool set available. Sometimes you have to do
work yourself :-) The -cn option seems like it might do this, but you
can check it for yourself easily.
I
searched for it and did not find any thing and why I
double the value?.
Think about what the rdf is, and what distribution you'd expect for
atoms in the first solvation shell.
Mark
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