[gmx-developers] help with gmx C source code

Inon Sharony InonShar at TAU.ac.IL
Tue Sep 15 13:07:21 CEST 2009

  Hi all!

I'm having some difficulties getting the trajectories and energetics  
to agree for quite a simple simulation (see my previous posts:  
http://lists.gromacs.org/pipermail/gmx-users/2009-September/044793.html on the  
users' list, which got no response, and  
on the developers' list). The complete details of my procedure are  
given in the latter.
I'd like to get some help reading the GROMACS source code (in C, for  
instance), so that I may better understand how the energy calculations  
are done.

Specifically, I'd like to know in what lines of which files is the  
energy calculated.

Additionally, I may want to add a few printout lines of my own to the  
source code and be able to compile it -- in order to be able to  
conduct my own inquiries.
I'm not sure how one becomes a GROMACS source contributor or  
developer, but so far I've been having a tough time getting help with  
the (open) source code.

Any and all help would be greatly appreciated!

Inon   Sharony
ינון     שרוני
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