[gmx-users] charge and ionization state at pH 6.5

Acoot Brett acootbrett at yahoo.com
Wed May 16 13:13:35 CEST 2012

Dear All, 
Will you please tell me how GROMACS calculates the total charge of a protein at pH 6.5? And how do we assign the ionization state of the residues, especially for HIS at pH 6.5? 
I am looking forward to getting a reply from you. 
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