[gmx-users] Understanding template.c
iitdckc at gmail.com
Thu Apr 22 11:11:54 CEST 2010
Hi gmx users !!
I want to read the trajectory file (*.trr ), produced as a result of mdrun.
I came to know that a file template.c already exists to facilate my process.
I could compile and execute the template.c. Like
printf("Atom name: %s\n",*(top.atoms.atomname[n]));
printf("Atom charge: %f\n",top.atoms.atom[n].q);
produces the Atom Name and the corresponding partial charges. respectively.
I could also print the x, y, z coordinate for each frame present in the trr
What am I looking for is, how can I print the Atom number, Residue name,
residue number? I was unable to find it in the program template.c.
I would also like to know how do you prompt -s / -f / -n etc. option during
executing gmx commands?
Thanks for your cooperation.
Chandan kumar Choudhury
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