________________________________
> Date: Tue, 5 Feb 2008 07:41:44 +0100
> From: [EMAIL PROTECTED]
> To: gmx-users@gromacs.org
> Subject: [gmx-users] How to obtain the temperature from a given trajectory
>
> 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.
> Thanks Hector
g_traj can calculate the temperature, but it does not correct for the
constraints.
So you will have to correct the outputted temperature for the number of degrees
of freedom.
Berk.
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