[gmx-users] Problem of Kinetic Energy
alexzheng42 at gmail.com
Wed Aug 3 23:17:11 CEST 2011
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?
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