[gmx-developers] energy calculation (v 3.0.5)

[Mehmet Suezen]

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
.f)?
Q: How would gromace stores energies for different potentials just after
interaction
   calculation and pass to energy files?

my questions migh be trivial but they may be helpful.

thanks.

Cheers,
Mehmet