[gmx-users] To calculate temperture in a specific region

Mark Abraham mark.j.abraham at gmail.com
Tue Sep 22 21:12:25 CEST 2015


If you're after such a group-wise temperature at a single point in time,
then you can e.g. use gmx select to make your selection, and then gmx traj
to get the velocities for those atoms (if you recorded them from mdrun with


On Tue, Sep 22, 2015 at 8:03 AM Krishna Mohan Gupta <chekmg at nus.edu.sg>

> Dear Gromacs users,
> I need to calculate temperature of molecules in a particular region after
> equilibration run (NVT or NPT) but during simulation molecules will
> exchange from one region to another.
> Can anyone have any suggestion in this regards ?
> Thanks.
> Krishna
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