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<P style="MARGIN: 0cm 0cm 0pt" class=MsoNormal><SPAN
style="mso-ansi-language: EN-US" lang=EN-US><FONT size=3><FONT
face="Times New Roman">Hi All<?xml:namespace prefix = o ns =
"urn:schemas-microsoft-com:office:office" /><o:p></o:p></FONT></FONT></SPAN></P>
<P style="MARGIN: 0cm 0cm 0pt" class=MsoNormal><SPAN
style="mso-ansi-language: EN-US" lang=EN-US><FONT size=3><FONT
face="Times New Roman">I have problems with the binding energy. I have
done a series of dynamics simulation on a series of analogues compounds using
PME and i would like to compute the binding energy of all the analyzed
compounds.<o:p></o:p></FONT></FONT></SPAN></P>
<P style="MARGIN: 0cm 0cm 0pt" class=MsoNormal><SPAN
style="mso-ansi-language: EN-US" lang=EN-US><FONT size=3><FONT
face="Times New Roman">I have read a lot on the mail archive but it is still
unclear. I have done a dynamics of the complex (protein+ligand) and I repeated
the same analysis for the ligand in solution. I am not using g_lie since I used
PME. I’m using the aveage values for Coul and LJ energy but the resulting
binding energy is not real. What I have to do to avoid PME contribution. I am
doing same mistakes ?<o:p></o:p></FONT></FONT></SPAN></P>
<P style="MARGIN: 0cm 0cm 0pt" class=MsoNormal><SPAN
style="mso-ansi-language: EN-US" lang=EN-US><FONT size=3><FONT
face="Times New Roman">Could someone help me please? Any idea will be really
appreciated.<o:p></o:p></FONT></FONT></SPAN></P>
<P style="MARGIN: 0cm 0cm 0pt" class=MsoNormal><?xml:namespace prefix = st1 ns =
"urn:schemas-microsoft-com:office:smarttags" /><st1:place w:st="on"><SPAN
style="mso-ansi-language: EN-US" lang=EN-US><FONT size=3
face="Times New Roman">Ant.</FONT></SPAN></st1:place><SPAN
style="mso-ansi-language: EN-US"
lang=EN-US><o:p></o:p></SPAN></P></FONT></DIV></BODY></HTML>