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 [email protected] > 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 [email protected] 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
