[gmx-developers] minimize.c, code documentation and genetic algorithms

Mark Abraham Mark.Abraham at anu.edu.au
Thu Apr 15 00:57:16 CEST 2010

On 15/04/2010 8:47 AM, Pedro Dalcin wrote:
> Hello to all,
> I'm a student at the Federal University of Rio de Janeiro and I'm
> working on a project to implement a method, using genetic algorithms, in
> Gromacs.
> I'm currently studying the code from "minimize.c" (version 4.0.7) and I
> was wondering if there is any documentation regarding constants,
> variables and functions, at least for this specific file.
> Any help in understanding the code would be great.

There is some documentation of some of the relevant data structures on 
the GROMACS webpage, but it's far from complete. In my experience, the 
best thing to do can be to get a debugger and step through the code 


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