[gmx-users] Fwd: How to calculate protein-surface interaction energy
jjamesgreen110 at gmail.com
Thu Oct 16 11:52:00 CEST 2014
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 md20ns.edr -o energy.xvg and then selecting total
energy I end up with a messy graph!!! Am I doing some thing wrong?
secondly, Is there any way to average the energy over the last 10ns of MD
trajectory in Gromacs??
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