Dear Mr. Cruzeiro,
Thank you very much for your detailed and informative reply. I shall be
grateful if you could clarify the following points to me.
1. If I want to titrate all the residues of the protein for pH 3-12. In
that case, I have to make changes (Aspartate--AS4, Glutamate--GL4,
Histidine--HIP, Tyrosine--TYR, Lysine--LYS) in pdb as well as
in cpinutil.py command?
2. Any idea about the modified three letter codes for other residues (apart
from the residues which I have mentioned above). I need to insert all
modified names in the cpinutil.py command as I am interested in titrating
all of them for pH range 3 to 12. Is it what you are suggesting for
performing CpHMD simulations?
Thank you very much in advance!
Best regards,
Jac
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Received on Wed Jun 26 2019 - 03:30:02 PDT
