[gmx-users] programming gromacs

m b mic0404 at yahoo.com
Sat Jan 17 03:42:01 CET 2004

dear all,

I would like to try to implement a couple of new features/modifications
into Gromacs. However, I found that the code is, mildly put, rather
complex. I wonder if any kind of documentation about the source code
itself (as opposed to the usage of gmx) is avaiable ?? 

Particularly helpful would be info on:
*) general structure and hirarchy of the subroutines
*) definition and scope of the most important variables and pointers
   (I presume that some variables are global due to performance
   reasons, aren't they ?)
*) definitions of the structures used in gmx.

This would make it much easier to implement any 
changes/additions, for me and probably everybody else who 
might consider attempting this.

In the Developer FAQ under "Is there a developers manual for Gromacs?"
some projects are mentioned ... Gerrit Groenhofs "Gromacs Sheets"
are interesing but too brief to be really helpful,
and the link to Justin MacCallum is dead.


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