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<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Dear All,<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>I try to simulate a chemical bond with a buck.ham form
non-bonded potential, that fits very well.<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>But when I add <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>[ nonbond_params ]<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-indent:12.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>S Au 2 -2.94788 10.8691
0.337956E-04<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-indent:12.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='text-indent:12.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>and grompp give me a fital error:<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-indent:12.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='text-indent:12.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='text-indent:12.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>ERROR 2 [file "gold.itp",
line 22]:<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-indent:12.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'> Trying to add Buck.ham (SR) while
the default nonbond type is LJ (SR)<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-indent:12.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='text-indent:12.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>What should I do to avoid this fatal
error? <o:p></o:p></span></font></p>
<p class=MsoNormal style='text-indent:12.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='text-indent:12.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>LJ potential can not fit the
chemical bond well. So I don’t want to use LJ form for this special bond
fitting.<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-indent:12.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='text-indent:12.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>Thank you so much.<o:p></o:p></span></font></p>
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