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

[Tushar Ranjan Moharana]

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