[gmx-users] How to obtain the temperature from a given trajectory

Mark Abraham mark.abraham at anu.edu.au
Tue Feb 5 08:12:59 CET 2008

> Dear all,
> I have some old trajectories trr files containing coordinates and
> velocities. I also have the used tpr files. Unfortunately, I have lost the
> edr file and I would like to plot the temperature of the simulation with
> the
> time. There is anyway to do that with the -rerun option of mdrun or any
> other way.

Dunno. How about trying mdrun -rerun and see what it gives you? If you've
got velocities at a frame you can calculate a temperature, otherwise you

Obviously, the original .log files also have a temperature record in them.


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