[gmx-users] Extracting bond information from topol.tpr file using template.c
Peter C. Lai
pcl at uab.edu
Wed Sep 19 05:20:02 CEST 2012
The topol.top/.itp files have the pairwise bond information.
On 2012-09-18 10:49:25PM -0400, Amit Shavit wrote:
> 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.
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Peter C. Lai | University of Alabama-Birmingham
Programmer/Analyst | KAUL 752A
Genetics, Div. of Research | 705 South 20th Street
pcl at uab.edu | Birmingham AL 35294-4461
(205) 690-0808 |
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