[gmx-users] Problem of Kinetic Energy

Size Zheng alexzheng42 at gmail.com
Wed Aug 3 23:17:11 CEST 2011

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?

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

Many thanks,


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