[gmx-users] monitor energy

David L. Bostick dbostick at physics.unc.edu
Wed Sep 11 22:00:21 CEST 2002


If I remember correctly .. there is a workaround for finding the long range
contribution for groups that are energy monitored .. something involving
doing a rerun of a trajectory and setting charges equal to zero using
tpbconv.  This way you can monitor total coulomb energy for a group.. check
the archives of the user list on the gromacs website to find out..


David Bostick					Office: 262 Venable Hall
Dept. of Physics and Astronomy			Phone:  (919)962-0165
Program in Molecular and Cellular Biophysics
UNC-Chapel Hill
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Chapel Hill, NC 27599	           		http://www.unc.edu/~dbostick

On Wed, 11 Sep 2002, Erik Lindahl wrote:

> 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 :-)
> Cheers,
> Erik
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