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<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>Hi
all.</SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><?xml:namespace
prefix = o ns = "urn:schemas-microsoft-com:office:office"
/><o:p> </o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>I’m simulating
receptor in membrane with ligand (morphine) inside the active site of the
protein.<SPAN style="mso-spacerun: yes"> </SPAN>Topology for ligand I
obtained using PRODRG<SPAN style="mso-spacerun: yes"> </SPAN>server (I
checked it, and the topology seems OK).<SPAN style="mso-spacerun: yes">
</SPAN>My question is about LJ and Coulomb (ligand-receptor interaction)
energies I got for my 1ns MD. <SPAN style="mso-spacerun: yes"> </SPAN>I
wonder why all coulomb energies are so low?<SPAN
style="mso-spacerun: yes"> </SPAN>Is it normal in gromacs? </SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>Can it be
because of badly assigned charges to ligand by PRODRG? <SPAN
style="mso-spacerun: yes"> </SPAN>(charge of ligand +1)</SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>(system is well
equilibrated, energies are stable, I’m using PME).</SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>Please give me
some comment on this.</SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>Thank you in
advance Michal.</SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN
lang=EN-US><o:p> </o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial">Coul-SR:RECEP-MORP<SPAN
style="mso-spacerun: yes"> </SPAN>LJ:RECEP-MORP</SPAN><SPAN
lang=EN-US><o:p></o:p></SPAN></P>
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