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

[Mark Abraham]

Hi,

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
nstvout).

Mark


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

> 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
>
>
> ________________________________
>
> Important: This email is confidential and may be privileged. If you are
> not the intended recipient, please delete it and notify us immediately; you
> should not copy or use it for any purpose, nor disclose its contents to any
> other person. Thank you.
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>