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

[Mark Abraham]

> 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
can't.

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

Mark