[gmx-users] Extracting temperature of specific groups during the simulations

Mijiddorj B b.mijiddorj at gmail.com
Wed Mar 25 09:33:18 CET 2020


Dear GMX users,

I would like to extract the temperatures for specific groups during the
simulations. gmx energy gives the system temperature as a function of time.
I also tried to get the temperature of a specific group using gmx traj.
However, the data of gmx traj much lower values of the system temperatures
for any groups in the systems. I also tried to extract GROUP.tpr and
GROUP.trr files from original data. Then, I performed rerun for the group.
However, these data is more lower than that the data of gmx traj.

I have two questions if possible please advise me.
1. Is it possible to make correction for the data of gmx traj?
2. Are there any other methods for this purpose?

Best regards,

Mijiddorj


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