[gmx-developers] Developer's Manual

Christoph Freudenberger christoph.freudenberger at chemie.uni-ulm.de
Sat Mar 22 17:09:54 CET 2003

Senthil Kandasamy wrote:
> Hi all, 
> I remember hearing talk about a developers manual being created soon. Of
> late, I find myself looking into the source code of most analysis tools
> to be able to add my own features into some of them, but am usually lost
> in the maze of subroutines. I understand that most of the main
> developers are immersed in more important code development and
> documentation is the last thing in their minds. But, is there any
> preliminary documentation that is available that would basically tell me
> where all the libraries and important subroutines are and what they do?
> That would help a lot. 

I'd like to encourage you to just spend the time and work yourself into
the gromacs code, although it might be quite confusing at first site.
You'll find the source code of the libraries in src/gmxlib and there is
some documentation about the functions and structures in the headerfiles
Most of the functions can be used quite straight forward without knowing
the very detail about them.
Have a look at $GMXDATA/share/template. I played around with this
example program and learned the basis of gmx programming rather quickly.

good luck
Christoph Freudenberger
Abt. Organische Chemie I AK Siehl - Uni Ulm -Tel: ++49-731-502-2785

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