[gmx-users] how pdb2gmx calculate the total charge of a protein
francesco.oteri at gmail.com
Sat Apr 7 11:14:43 CEST 2012
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.
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
> ARG 11
> ASP 19
> glu 25
> his 8
> lys 24
> asp+glu= 44
> 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?
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