[gmx-users] printing coords ; energies

[Omer Markovitch]

Thank you.
Sorry for not being clearer. I meant where in the source code are the energy
related functions & variables?
Omer.

Koby Levy research group,
Weizmann Institute of Science.
http://www.weizmann.ac.il/sb/faculty_pages/Levy/


On Thu, Sep 4, 2008 at 16:19, Jochen Hub <jhub at gwdg.de> wrote:

> Omer Markovitch wrote:
> > Dear All,
> > I would like to consult you on the following two things:
> >
> > 1) I have a small, preanalysis, routine I would like to run each time a
> > frame is written and added to the trajectory file.
> > After some checking, I believe that, in the file "*stat.c*", the routine
> > "*void write_xtc_traj(FILE *log,t_commrec *cr,
> >       char *xtc_traj,t_nsborder *nsb,t_mdatoms *md,
> >       int step,real t,rvec *xx,matrix box,real prec)*"
> > is the routine actually printing each frame.
> > Is this true or perhaps I've missed something?
> >
> > 2) Regarding energies - where are the energies stored? I mean the energy
> per
> > type?
>
> The energies of the energy groups (as defined in the mdp file) are
> stored in the edr file (ener.edr by default).
>
> jochen
>
> > In which file & variable is this defined?
> > I understand that these values are printed to the log file (usually named
> > md.log), but I failed to locate the exact functions dealing with this.
> >
> > Thanks, Omer.
> >
> > Koby Levy research group,
> > Weizmann Institute of Science.
> > http://www.weizmann.ac.il/sb/faculty_pages/Levy/
> >
> >
> >
> > ------------------------------------------------------------------------
> >
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>
> --
> ************************************************
> Dr. Jochen Hub
> Max Planck Institute for Biophysical Chemistry
> Computational biomolecular dynamics group
> Am Fassberg 11
> D-37077 Goettingen, Germany
> Email: jhub[at]gwdg.de
> Tel.: +49 (0)551 201-2312
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