GROMACS version: 2023
GROMACS modification: Yes/No
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Hi everyone,
I have done the MD simulation of protein-peptide system. I have calculated the binding energy of peptide with protein and plotted the graph between delta G and frame number. During this I found that at some frame delta G is 0 which means peptide gets dissociated from the protein. so, my question is: is this correct? can I report this plot? If yes how to justify this?
Any suggestion on this will be highly appreciated.
Thank you