[gmx-developers] energy calculation (v 3.0.5)
Mehmet Suezen
suzen at theochem.tu-muenchen.de
Tue Mar 12 11:35:02 CET 2002
Dear Gromacs Developers,
I've different type of problem. Energies of new non-bonded potential
that I've added do shown in
energy.edr files but it is always zero. Somehow either potential
calculation didn't work
or passing energy values has failed.
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.
Any comment would be very valuable.
Thanks.
Cheerz,
Mehmet
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