[AMBER] Dummy Atoms in CP

From: Paul Freidhoff <pfreidhoff.mail.usciences.edu>
Date: Thu, 19 Oct 2017 09:34:57 -0400


I have emailed last week about a potential fix of pH dependent REMD. I am
attempting a model with a CP titratable residue using Ambertools 16. I have
set the cytosines as titratable in the cpin file, however, my advisor and I
realized that the H3 atom removes the charge, but it does not change the
ionic radius of the residue. I know some residues have programs that lower
the radius, but is it possible to change one of my files to have the radius
change during titration of the H3 atom of CP?

Paul Freidhoff
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Received on Thu Oct 19 2017 - 07:00:03 PDT
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