Dear users, I want to calculate the interaction energy (energy versus time) of a protein (Lysozyme) adsorption process (20ns) on to a solid surface (polyethylene). 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 Gromacs?? Cheers James -- Gromacs Users mailing list
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