<div dir="ltr"><div>Dear All,</div>
<div>I would like to consult you on the following two things:</div>
<div> </div>
<div>1) I have a small, preanalysis, routine I would like to run each time a frame is written and added to the trajectory file.</div>
<div>After some checking, I believe that, in the file "<em>stat.c</em>", the routine</div>
<div>"<em>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)</em>"<br clear="all">is the routine actually printing each frame.</div>
<div>Is this true or perhaps I've missed something?</div>
<div> </div>
<div>2) Regarding energies - where are the energies stored? I mean the energy per type?</div>
<div>In which file & variable is this defined?</div>
<div>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.</div>
<div> </div>
<div>Thanks, Omer.</div>
<div><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></div></div>