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

Peter C. Lai pcl at uab.edu
Wed Sep 19 05:22:08 CEST 2012

I forgot to mention that the bond info should be in the .tpr file somewhere
as it was processed from the topology and I think gmxdump will also show
the connectivities.

On 2012-09-18 10:49:25PM -0400, Amit Shavit wrote:
> Hello,
> 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.
> Thanks!
> Amit
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Peter C. Lai			| University of Alabama-Birmingham
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