<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><font face="Calibri">Dear All,</font></div><div><?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p> </div><div><font face="Calibri">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?</font></div><div><font face="Calibri"><o:p></o:p></font> </div><div><font face="Calibri">I am looking forward to getting a reply from you.</font></div><div><font face="Calibri"><o:p></o:p></font> </div><div><font face="Calibri">Cheers,</font></div><div><font face="Calibri"><o:p></o:p></font> </div><div><font face="Calibri">Acoot<o:p></o:p></font></div></div></body></html>