[gmx-users] Problem of Kinetic Energy
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.
More information about the gromacs.org_gmx-users