[gmx-users] read trr file

Jakub Krajniak jakub.krajniak at cs.kuleuven.be
Wed Nov 26 18:10:09 CET 2014

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:

Best regards,
Jakub Krajniak

Jakub Krajniak, Computer Science Department @ KU Leuven
tel. +32 16 3 27061 / mob. +32 477 688 404
room: 200a 01.41

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