[gmx-users] calculate average and maximum non-bonded energy between energy groups

Tushar Ranjan Moharana tusharranjanmoharana at gmail.com
Wed Aug 26 11:55:09 CEST 2015

Hi Vitaly,
Thanks for your suggestion. I have 30 energy groups. I faced following
problems while using gmx energy.

1) With gmx energy there are more than 3000 options to choose from. All the
options are not visible in terminal because of large number. There for I
cann't proceed further.

2) Output of gmx energy is a .xvg file with X axis as time and Y axis as
energy between 2 groups. To get the data the way I need (X axis energy
group and Y axis total energy with all other groups) I have to again
process them with some other tool.

Out put of gmx energy has time in X axis and energy in Y axis. The maximum
value of which I referred to as  maximum interaction energy. (This mayn't
be the exact definition).

Please let me know if you have any solution for the above problem.

If anybody else also know the solution please share with me.

Thanks a lot in advance.

"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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