[CPMD-list] Pair correlation function

[Axel Kohlmeyer]

On Thu, 19 May 2005, Younes Ansari wrote:

[...]

dear younes ansari,

YA> and I want to know if you can help me write a program in Matlab. 

no, because i never bothered to learn matlab. what you want to
do, can be done as easily in almost any programming language.

YA> I have writen a program in matlab but I think there are many mistakes
YA> in it.

your program looks quite complicated for the simple task it
is supposed to do.

YA> would you please send me how schematicly do it.

this has been done multiple times already, including references
to books that outline the procedure quite well. my guess is, you
won't find anybody here, who can do this in a different way
(hence no replies on your last mails).

the best way to check, whether your code is correct,
is to try to reproduce already published g(r)s. e.g.
in the allen & tildesley book, there is an example of
a lennard-jones fluid. just change the md code, so it
writes a trajectory in .xyz format and run it through 
your code.

regards,
	axel.


-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
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If you make something idiot-proof, the universe creates a better idiot.