[gmx-users] monitor energy

[David]

On Wed, 2002-09-11 at 22:00, David L. Bostick wrote:
> HI..
> 
> 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..
This is correct. Works quite well, but you only get the energies of the
long range components for the frames you have saved, so sampling is not
as good.

> 
> David
> 
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> David Bostick					Office: 262 Venable Hall
> Dept. of Physics and Astronomy			Phone:  (919)962-0165
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> 
> 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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> 
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
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