[gmx-developers] (no subject)

D. Ensign densign at stanford.edu
Thu Jul 13 22:02:12 CEST 2006


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?


"Give up learning, and put an end to your troubles." -- Lao Tzu

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