[gmx-developers] (no subject)

[David van der Spoel]

D. Ensign wrote:
> Greetings,
> 
> I've got a little function that needs to know the kinetic and potential energy of the
> system, at the end of the main md loop (in do_md) ...
> 
> To send these values to my function, I'm using:
> 
>   mdebin->ebin->e[11].e for the potential energy, and
>   mdebin->ebin->e[10].e for the kinetic energy
> 
> where, luckily, the potential energy is index 11 for my system and the kinetic energy is
> index 10 ...
> 
> Argh, how can I determine these indices on the fly? Is there a better way to access these
> energy values?
> 
> Dan
> 
F_EPOT
F_EKIN
you'll find them in some include file...

-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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