GROMACS version:2024.4
GROMACS modification: Yes/No
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I have three proteins A/B/C, among which A-B can interact to form a complex, while A and C cannot interact to form a complex.
Whether it is possible to distinguish between the two by Gromacs, for example from an energy point of view.
PS: We put two separate proteins into the system, and the initial position was predicted by docking software simulation