[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
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.




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