How to calculate the binding energy in the Martini coarse-grained MD simulation?

GROMACS version: 2020
GROMACS modification: No
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Hi everyone,

I want to calculate the binding energy between the protein and the solid surface in Martini coarse-grained MD simulations conducted by Gromacs.

Could you tell me how to do that?

Many thanks, and best wishes.


Probably the most conventional approach would be umbrella sampling.

Thank you very much!