Hi everyone, I am doing MD simulation with a protein-ligand system, and I want to pick out the water molecules (their residue numbers or coordinates in any frame) that simultaneously contact (within 0.4 nm range for heavy atoms) the ligand and the protein, so that I could plot the lifetime of these resident water molecules within a trajectory.
Does anyone know how to achieve this within GROMACS? Thanks for any advice. Yun
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