[gmx-users] Problem of Kinetic Energy

Mark Abraham Mark.Abraham at anu.edu.au
Fri Aug 5 03:10:18 CEST 2011

On 4/08/2011 7:17 AM, Size Zheng wrote:
> Hi Mark,
> When I used the g_traj with options of -ekt and -ekr, i made a selection as follow
> Group     0 (         System) has  6400 elements
> Group     1 (            TP4) has  6400 elements
> Select a group: 1
> Selected 1: 'TP4'
> So according to you that g_traj uses the whole 1600-molecules' COM to report the
> value of translational and rotational kinetics energy, rather than the sum of all 1600 rigid molecules?

That is my understanding, based purely on reading g_traj -h.

> Is there any other command or options can operate ekrot and ektrans on atoms or molecules?

I don't know, but I would start by looking in Chapter 8 of the manual.


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