[gmx-users] unsatisfactory result for kinetic energy using trj ekt and ekr

Tushar Ranjan Moharana tusharranjanmoharana at gmail.com
Sun Sep 17 17:35:54 CEST 2017

Hi Everyone,
I want to calculate the kinetic energy  of a particular group. I use gmx
trj ekt and ekr to calculate translational and rotational kinetic energy.
But the result I obtained doesn't look correct. As I choose larger groups
(even the smaller group is a subset of larger group) total translational
kinetic energy is decreasing while rotational kinetic energy remain almost
the same (from the visual observation as well as averaging the  .xvg
output) . I am using GROMACS 5.0. Anybody familiar with the problem kindly
help me. Or if there is any other way to calculate the kinetic energy also
let me know.

Thanks a lot.

"A society with free knowledge is better than a society with free food"
Tushar Ranjan Moharana
B. Tech, NIT Warangal
Ph D Student, CCMB

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