[gmx-users] monitor energy
ruiqiao at ews.uiuc.edu
Wed Sep 11 21:35:38 CEST 2002
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.
> You can use the energygroups option in the mdp file. Just put the ions
> you are interested in seperate energygroups. The interaction energy of
> each energy group with the others is monitored and stored to the
> ener.edr file. So just analyse the energy file with g_energy
> > In addition, Gromacs is reporting LJ interaction, Coul-SR and
> >Coul-LR for the energies. Since I am using PME, it is confusing to me why
> > the Coul-SR is still reported.
> hmmm, i guess, but am not sure, that this SR is the lattice sum in
> real space
> good luck,
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