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Re: [ESPResSo-users] Re: Espressomd-users Digest, Vol 3, Issue 2

From: Olaf Lenz
Subject: Re: [ESPResSo-users] Re: Espressomd-users Digest, Vol 3, Issue 2
Date: Tue, 04 Jan 2011 20:48:52 +0100
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On 01/04/2011 06:17 PM, Edward Kim wrote:
> ESPResSo doesn't seem to use FFTW library automatically because FFTW
> was installed on my computer. User's manual says that the FFTW header
> files are necessary.  But, I don't know what the header files are. 
> Could you let me know how to use FFTW header file when installing
> ESPReSo?

If you don't know what a header file is, then you probably have to learn
some basics about C and compilation of programs under Unix. We cannot
provide this kind of education via this list. Even if we would be able
to provide a step-by-step explanation, I foresee that you will come upon
other problems with ESPResSo when you do not know about these
fundamental issues.
Maybe you have to ask your local system administrator for assistance
concerning the compilation.

Please note already now that if you have managed to compile ESPResSo, it
will still be necessary to have a certain understanding of Molecular
Dynamics simulations and the algorithms to use ESPResSo effectively.
*ESPResSo can not be used as a black box!*

So, in case you manage to compile ESPResSo and start doing simulations
and you come upon problems, please first look up a book on MD
simulations and check whether it contains an answer before you start
asking questions on the mailing list. And please remember: always write
to the list, not individual people!

A good book on MD would be for example:
Daan Frenkel and Berend Smit. "Understanding Molecular Simulation".
Academic Press, San Diego, 2002.

Best regards
Dr. rer. nat. Olaf Lenz
Institut für Computerphysik, Pfaffenwaldring 27, D-70569 Stuttgart
Phone: +49-711-685-63607

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