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 file.
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 -- Chandan kumar Choudhury NCL, Pune INDIA
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