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

[Tim]

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.

Tim

[jalemkul]

Probably the most conventional approach would be umbrella sampling.

[Tim]

Thank you very much!