Problem with titration curve with cphanalyze script CYS and LYS (Constant pH Molecular Dynamics )

From: Ingrid Bernardes Santana Martins (
Date: Thu Dec 09 2021 - 07:00:17 CST

Dear all,

I have some Constant pH Molecular Dynamics to analyze. I tried to use the
available cphanalyze script by Radak (;!!DZ3fjg!owu71G1X9PfyKHaK4gx743wfZ0hYOiQAFtYUdvvp0C0usvbyaSDhFFjgVPx7DkWMsg$ ) as
described in the tutorial.
It works really well when you have only HIS, ASP and GLU as titratable
residues on the system (the occupancy vector of these residues is described
with two numbers). When you have CYS (1 number) or LYS (3 numbers) it gives
you a python error:
RuntimeError: dictionary keys changed during iteration
Does someone that has more python knowledge than me knows how this could be


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