CCL: Ewald Sum

[Vincent Leroux <vincent.leroux###loria.fr>]

 Sent to CCL by: Vincent Leroux [vincent.leroux,+,loria.fr]
 Hi Leyla,
You really should not try to understand Ewald sum method straight from
 source code, even if in this case it is well documented. The Ewald sum
 is done in Fourier space so first make sure you master this
 mathematical
 concept.
 http://en.wikipedia.org/wiki/Fourier_transformation
 http://en.wikipedia.org/wiki/Ewald_summation
Then if you want, try to see how the conversion to Fourier space is
 handled in the code, how the summation is done, how code is optimized
 so
 that terms that can be computed once and for all are grouped in the
 setup routine, etc. The routine here is particularly simple! Actual MD
 programs such as NAMD rely on the same principles but with a good
 number
 of additional optimizations, in particular the code is heavily
 parallelized. This is much more complex, hopefully you do not need to
 master the code in order to understand and perform MD...
For theoretical basis of molecular mechanics I strongly recommend you
 read A.R.Leach's book, if not done already.
 http://www.booksites.net/leach2/molecular/molecular_modelling_2.html
 Good luck for your PhD ^^
 VL
 Leyla Ramin lram5228%%usyd.edu.au a écrit :
>  Sent to CCL by: "Leyla  Ramin" [lram5228[A]usyd.edu.au]
>  I am PhD student in Sydney university and I am working in molecular dynamic
>  simulation, The codes in fortran language in your website in part:sources,
>  allen-tildesley-book "http://www.ccl.net/cca/software/SOURCES/FORTRAN/allen-tildesley-book/index.shtml>";
>  is so useful for me.
> In the "FICHE F.22.  ROUTINES TO PERFORM THE EWALD SUM" the
>  routine is
>  so complicated to understand the method. I am wondering if I can get
>  more information about this code.
>  Please kindly advise me and thanks for your consideration.
>  Best Regards
>  Leyla Ramin