How to calculate total interaction energy between protein and polyethylene surface – User discussions

GROMACS version: Gromacs 2018
GROMACS modification: No
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Dear all,
I have a system including one protein and one polyethylene layer. I wonder how to calculate the interaction energy between the protein and the polyethylene layer, should I use gmx enemat? Or could anyone suggest a good tool? Thanks in advance.


Create a new .tpr file with energygrps set to whatever you want, then use this .tpr file in conjunction with mdrun -rerun on the existing trajectory to calculate the interaction energy. Note that for most force fields, this is not a physically meaningful quantity.

Dear Justin,

Thank you so much for your prompt reply and kind help. I will follow as you suggested.

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