[gmx-developers] interaction calculation: Potential Energy
Mehmet Suezen
suzen at theochem.tu-muenchen.de
Mon Mar 11 16:05:08 CET 2002
Dear Gromacs Developers,
As far as I understand, potentials calculated in functions like in case
of VDW
do_bham in src/gmxlib/mkinl_interactions.c, is that correct?
I have seen that new potential energy printed as zero. On the other
hand, how could I relate
this function with the loops that I generated.
Thanks for comments indeed.
mehmet
More information about the gromacs.org_gmx-developers
mailing list