[gmx-developers] (no subject)
David van der Spoel
spoel at xray.bmc.uu.se
Thu Jul 13 22:41:00 CEST 2006
D. Ensign wrote:
> 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.e for the potential energy, and
> mdebin->ebin->e.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?
you'll find them in some include file...
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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