[AMBER] analyze residue charges after constant pH MD simulation

From: Yang, Li-Yen via AMBER <amber.ambermd.org>
Date: Wed, 3 Jan 2024 18:04:08 +0000

Dear Amber Community,

I did a constant pH simulation on a protein complex system.
Since the charge of the titratable residues may change throughout the simulation, is there a way I can get the charges of all the protein residues in amber?
Also, does anyone know if there is any tool to visualize the charges of the residues?

Thank you!
Best,
Zoey
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Received on Wed Jan 03 2024 - 10:30:02 PST