[gmx-users] read trr file

[Jakub Krajniak]

On 26.11.2014 03:04, 石锐 wrote:
> Hi all,
>
> I have generated a large .trr file (~500 G) from a simulation. To save the space, I just want to write a C/C++ code to read and manipulate the binary .trr file directly rather than convert it to a readable .gro or .pdb file. However, I cannot find the format of .trr file from the manual. Is there anyone who knows how to read the .trr file ?
>

You can very easily read the .trr file via the Python MDAnalysis library:
https://code.google.com/p/mdanalysis/

Best regards,
Jakub Krajniak

-- 
Jakub Krajniak, Computer Science Department @ KU Leuven
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