Yun Shi wrote:
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
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
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