Hi Amber list,
I want to compare the RMSD of two different ligands in the same protein to
find out whether they have similar binding. Specifically, I have
protein + ligand 1 (50 ns MD)
protein + ligand 2 (50 ns MD)
ligand 1 and ligand 2 structurally different, but similar. I want to get
the RMSD of ligand 1 and ligand 2 in each of the 50 ns snapshot. Is there a
way to do this by cpptraj?
Thank you very much for your help.
Haining
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Received on Mon Nov 28 2016 - 13:00:03 PST
