Is there any way to extract simulation information from .tpr files?

User discussions
1

GROMACS version: N/A
GROMACS modification: No

I have old simulation files from a previous student. They have not saved any .mdp files, however. All I have is .tpr files. Is it possible to generate an .mdp file from these? Or at least figure out what the general simulation parameters are? They probably used version 5x to generate the files. I have access to almost all versions of gromacs.

2

Not sure if a more direct solution exists, but once you run the .tpr, the resulting .log lists the .mdp settings for the run (apparently all the non-default ones) - with a few tweaks, you should be able to recover all the .mdp settings from these.

3

Hello,

you can also use gmx dump -s yourfile.tpr to the same effect. It will print you the mdp options.

Cheers

Paul