[gmx-users] Extracting bond information from topol.tpr file using template.c

Amit Shavit shavit at seas.upenn.edu
Wed Sep 19 04:49:25 CEST 2012


I'm relatively new to GROMACS, and I need to write some of my own analysis
tools using the template.c file.
I have been able to figure out most of the structure of it, and how the C
Structs are used. That is to say, I can successfully retrieve particle
positions, residue IDs, residue names, etc.

The one piece of information that I can't seem to be able to retrieve is
bonding information. Is there a way for me to get this? I should mention
that I run the program by inputting a traj.trr and topol.tpr files, so I
have access to the information saved in those files.


More information about the gromacs.org_gmx-users mailing list