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 <[EMAIL PROTECTED]> 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/ > > > > > > > > ------------------------------------------------------------------------ > > > > _______________________________________________ > > gmx-users mailing list gmx-users@gromacs.org > > http://www.gromacs.org/mailman/listinfo/gmx-users > > Please search the archive at http://www.gromacs.org/search before > posting! > > Please don't post (un)subscribe requests to the list. Use the > > www interface or send it to [EMAIL PROTECTED] > > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > > > -- > ************************************************ > 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 > ************************************************ > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php >
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