[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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