[gmx-users] monitor energy
lindahl at stanford.edu
Wed Sep 11 21:42:18 CEST 2002
qiao rui wrote:
> Thanks Gerrit for the response. I checked out the energy group option and
> it reports the LJ, Coul-SR and Coul-LR.
> I guess the SR/LR is not splitted by the real space of k-space. Perhaps it
> is for the reaction-field method when handling the electrostatic? I notice
> that the Coul-LR are exactly zero in my simulation as reported by Gromacs.
> - Rui
The problem is that it isn't trivial (or rather, it would be very, very
slow) to separate the PME energy into group contributions. We're working
on it, though :-)
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