[gmx-users] How to calculate protein-surface interaction energy

James Lord jjamesgreen110 at gmail.com
Thu Oct 16 11:46:56 CEST 2014

Dear users,
I want to calculate the interaction energy (energy versus time) of a
protein (Lysozyme) adsorption process (20ns) on to a solid surface
when I use gmx energy -f md.edr -o energy.xvg and then selecting total
energy I end up with a messy graph!!! I am doing some wrong? secondly, Is
there any way to average the energy over the last 10ns of MD trajectory in

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