Hi,
In the group cut-off scheme, Coul Recip also contains exclusions for (e.g.)
atoms in the central cell that share bonds, which are computed in
gmxlib/ewald_util.c. You would need to compare with a run without bonds, or
do some more printf.
Mark
On Wed, Sep 3, 2014 at 7:53 PM, Barnett, James
I'm doing a classical Ewald simulation with GROMACS (obviously I should
be using something other than Ewald in my simulations like PME, but I am
just trying to understand the concept and write some analysis code.). In
the logfile does "Coul. Recip." include the self correction (or any
other kin
