<div dir="ltr"><div>Thank you.</div>
<div>Sorry for not being clearer. I meant where in the source code are the energy related functions & variables?</div>
<div>Omer.<br clear="all"><br>Koby Levy research group,<br>Weizmann Institute of Science. <br><a href="http://www.weizmann.ac.il/sb/faculty_pages/Levy/">http://www.weizmann.ac.il/sb/faculty_pages/Levy/</a><br><br><br></div>
<div class="gmail_quote">On Thu, Sep 4, 2008 at 16:19, Jochen Hub <span dir="ltr"><<a href="mailto:jhub@gwdg.de">jhub@gwdg.de</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">
<div class="Ih2E3d">Omer Markovitch wrote:<br>> Dear All,<br>> I would like to consult you on the following two things:<br>><br>> 1) I have a small, preanalysis, routine I would like to run each time a<br>> frame is written and added to the trajectory file.<br>
> After some checking, I believe that, in the file "*stat.c*", the routine<br>> "*void write_xtc_traj(FILE *log,t_commrec *cr,<br>> char *xtc_traj,t_nsborder *nsb,t_mdatoms *md,<br>> int step,real t,rvec *xx,matrix box,real prec)*"<br>
> is the routine actually printing each frame.<br>> Is this true or perhaps I've missed something?<br>><br>> 2) Regarding energies - where are the energies stored? I mean the energy per<br>> type?<br><br>
</div>The energies of the energy groups (as defined in the mdp file) are<br>stored in the edr file (ener.edr by default).<br><br>jochen<br>
<div class="Ih2E3d"><br>> In which file & variable is this defined?<br>> I understand that these values are printed to the log file (usually named<br>> md.log), but I failed to locate the exact functions dealing with this.<br>
><br>> Thanks, Omer.<br>><br>> Koby Levy research group,<br>> Weizmann Institute of Science.<br>> <a href="http://www.weizmann.ac.il/sb/faculty_pages/Levy/" target="_blank">http://www.weizmann.ac.il/sb/faculty_pages/Levy/</a><br>
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<br><br>--<br>************************************************<br>Dr. Jochen Hub<br>Max Planck Institute for Biophysical Chemistry<br>Computational biomolecular dynamics group<br>Am Fassberg 11<br>D-37077 Goettingen, Germany<br>
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</blockquote></div><br></div>