[AMBER] Analysis of percentage contact in residue-ligand interaction with CPPTRAJ

From: anu chandra <anu80125.gmail.com>
Date: Thu, 16 Nov 2017 11:06:19 +0530

Dear Amber users,

I am working with protein-ligand system and there are ten residues lining
the binding pocket which have potential to interact with the ligand. Here,
I would like to calculate the percentage/fraction each of the ten residues
interact with ligand during the course of simulation (for e.g., how many
frames out of ,say, 100 frames have residue-1 interact with ligand). I
wonder if there is way I can do such calculation in CPPTRAJ.

Any suggestion would be highly appreciated

Many thanks in advance
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Received on Wed Nov 15 2017 - 22:00:02 PST
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