[gmx-users] printing coords ; energies
omermar at gmail.com
Thu Sep 4 14:45:32 CEST 2008
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
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.
Koby Levy research group,
Weizmann Institute of Science.
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