[gmx-users] how pdb2gmx calculate the total charge of a protein
Acoot Brett
acootbrett at yahoo.com
Sat Apr 7 09:42:40 CEST 2012
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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