[gmx-users] How to obtain the temperature from a given trajectory
gmx3 at hotmail.com
Tue Feb 5 10:49:13 CET 2008
> Date: Tue, 5 Feb 2008 07:41:44 +0100
> From: hseara1 at gmail.com
> To: gmx-users at 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
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