[gmx-developers] energy calculation (v 3.0.5)

Mehmet Suezen suzen at theochem.tu-muenchen.de
Thu Mar 14 17:20:27 CET 2002

David van der Spoel wrote:
> On Tue, 12 Mar 2002, Mehmet Suezen wrote:
> >I've define my new loops in src/gmxlib/inner.h as used in
> >src/gmxlib/fnbf.c
> >and make a new interaction loop src/gmxlib/mkinl_interaction.c. And
> >parameter passing
> >from src/mdlib/force.c appears to be okay.
> Time for low level debugging. Check that your routine is called by
> printing from it, e.g. the energies.
> Groeten, David.

Actually, New potential  is rather a function in
src/gmxlib/mkinl_interaction like 
do_bham and do_lj. This is what I understood.  Let me indroduce more
basic questions on
structure and idea of gromacs innerloops. This would be benificial for
all who wants to hack the source.

Q: How innerloops called in interaction calculation from innerc.c (or
Q: How would gromace stores energies for different potentials just after
   calculation and pass to energy files?

my questions migh be trivial but they may be helpful.



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