Dear Acoot,
the error, I guess, is you assumed the histidines are positive while I
think they are neutral.
Since the His protonation state is hard to identify at ph7, Hystidines
are usually neutral.
Francesco
Il 07/04/2012 09:42, Acoot Brett ha scritto:
Dear All,
I have a protein, the charged residue numbers in the protein is as
following
ARG 11
ASP 19
glu 25
his 8
lys 24
asp+glu= 44
arg+his+lys=43
However the total charge of the protein given by pdb2gmx is -9.
Will you please introduce to me how pdb2gmx calculate the total charge
of the protein?
Cheers,
Acoot
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