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<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV style="FONT: 10pt arial">----- Original Message -----
<DIV style="BACKGROUND: #e4e4e4; font-color: black"><B>From:</B> <A
title=mkolin@iimcb.gov.pl href="mailto:mkolin@iimcb.gov.pl">Michal Kolinski</A>
</DIV>
<DIV><B>To:</B> <A title=gmx-users@gromacs.org
href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</A> </DIV>
<DIV><B>Sent:</B> Tuesday, November 02, 2004 3:43 PM</DIV>
<DIV><B>Subject:</B> Fw: Fatal error: Bonded/nonbonded atom type '1' not
found</DIV></DIV>
<DIV><BR></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV style="FONT: 10pt arial">----- Original Message -----
<DIV style="BACKGROUND: #e4e4e4; font-color: black"><B>From:</B> <A
title=mkolin@iimcb.gov.pl href="mailto:mkolin@iimcb.gov.pl">Michal Kolinski</A>
</DIV>
<DIV><B>To:</B> <A title=gmx-users@gromacs.org
href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</A> </DIV>
<DIV><B>Sent:</B> Tuesday, November 02, 2004 3:05 PM</DIV>
<DIV><B>Subject:</B> Fatal error: Bonded/nonbonded atom type '1' not
found</DIV></DIV>
<DIV><BR></DIV>
<DIV><FONT face=Arial size=2>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><STRONG><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial; mso-ansi-language: EN-US">Hi
all.</SPAN><SPAN lang=EN-US
style="mso-ansi-language: EN-US"><o:p></o:p></SPAN></STRONG></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial; mso-ansi-language: EN-US"><STRONG>I'm
learning Gromacs. I'm trying to run <SPAN
style="mso-spacerun: yes"> </SPAN>EM for a small molecue – naltrexon in box
filled with water.<o:p></o:p></STRONG></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial; mso-ansi-language: EN-US"><STRONG>I
made topology file using PRODRG2 server.<SPAN style="mso-spacerun: yes">
</SPAN>When I try to run <SPAN style="mso-spacerun: yes"> </SPAN>grompp
with <o:p></o:p></STRONG></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial; mso-ansi-language: EN-US"><o:p><STRONG> </STRONG></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><STRONG>grompp
-v -f em -c gb.gro -o em -p naltrexwl.top <o:p></o:p></STRONG></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><o:p><STRONG> </STRONG></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><STRONG>command
I get error:<o:p></o:p></STRONG></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: 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: 'Courier New'; mso-ansi-language: 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: 'Courier New'; mso-ansi-language: EN-US">..<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><SPAN
style="mso-spacerun: yes"> </SPAN></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US">Back
Off! I just backed up mdout.mdp to ./#mdout.mdp.8#<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US">checking
input for internal consistency...<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US">calling
/lib/cpp...<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US">processing
topology...<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US">WARNING
1 [file "naltrexx.itp", line 1]:<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><SPAN
style="mso-spacerun: yes"> </SPAN>Incorrect number of atomtypes for
dihedral (2 instead of 2 or 4)<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">Cleaning up temporary file
gromppxYFxEe<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US">Fatal
error: Bonded/nonbonded atom type '1' not found<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: 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: 'Courier New'; mso-ansi-language: 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: 'Courier New'; mso-ansi-language: EN-US"><STRONG>Maybe
someone knows what the problem might be??!!<SPAN
style="mso-spacerun: yes"> </SPAN>THANKS<o:p></o:p></STRONG></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: 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: 'Courier New'; mso-ansi-language: EN-US"><STRONG>My
naltrexwl.top <SPAN style="mso-spacerun: yes"> </SPAN>file
:<o:p></o:p></STRONG></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><o:p> </o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US">#include
"ffgmx2.itp"<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><o:p> </o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US">#include
"naltrexx.itp"<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><o:p> </o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><o:p> </o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US">#include
"spc.itp"<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><o:p> </o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US">[system]<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US">naltrexx
in water<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><o:p> </o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US">[molecules]<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><o:p> </o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US">naltrexx<SPAN
style="mso-spacerun: yes">
</SPAN>1<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US">SOL<SPAN
style="mso-spacerun: yes">
</SPAN>144<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: 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: 'Courier New'; mso-ansi-language: EN-US"><STRONG>My
naltrexx.itp file<SPAN style="mso-spacerun: yes">
</SPAN>:<o:p></o:p></STRONG></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: 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: 'Courier New'; mso-ansi-language: EN-US"><o:p> </o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US">gnr<SPAN
style="mso-spacerun: yes"> </SPAN>charge<SPAN
style="mso-spacerun: yes">
</SPAN>mass<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><SPAN
style="mso-spacerun: yes"> </SPAN>1<SPAN
style="mso-spacerun: yes"> </SPAN>CR61<SPAN
style="mso-spacerun: yes"> </SPAN>1<SPAN
style="mso-spacerun: yes"> </SPAN>MOL<SPAN
style="mso-spacerun: yes"> </SPAN>C19<SPAN
style="mso-spacerun: yes"> </SPAN>1<SPAN
style="mso-spacerun: yes"> </SPAN>0.000<SPAN
style="mso-spacerun: yes"> </SPAN>13.0190<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><SPAN
style="mso-spacerun: yes"> </SPAN>2<SPAN
style="mso-spacerun: yes"> </SPAN>CR61<SPAN
style="mso-spacerun: yes"> </SPAN>1<SPAN
style="mso-spacerun: yes"> </SPAN>MOL<SPAN
style="mso-spacerun: yes"> </SPAN>C18<SPAN
style="mso-spacerun: yes"> </SPAN>1<SPAN
style="mso-spacerun: yes"> </SPAN>0.000<SPAN
style="mso-spacerun: yes"> </SPAN>13.0190<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><SPAN
style="mso-spacerun: yes"> </SPAN>3<SPAN
style="mso-spacerun: yes"> </SPAN>CH2<SPAN
style="mso-spacerun: yes"> </SPAN>1<SPAN
style="mso-spacerun: yes"> </SPAN>MOL<SPAN
style="mso-spacerun: yes"> </SPAN>C17<SPAN
style="mso-spacerun: yes"> </SPAN>2<SPAN
style="mso-spacerun: yes"> </SPAN>0.058<SPAN
style="mso-spacerun: yes"> </SPAN>14.0270<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><SPAN
style="mso-spacerun: yes"> </SPAN>4<SPAN
style="mso-spacerun: yes">
</SPAN>NL<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN
style="mso-spacerun: yes"> </SPAN>MOL<SPAN
style="mso-spacerun: yes"> </SPAN>N1<SPAN
style="mso-spacerun: yes"> </SPAN>2<SPAN
style="mso-spacerun: yes"> </SPAN>-0.316<SPAN
style="mso-spacerun: yes"> </SPAN>14.0067<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><SPAN
style="mso-spacerun: yes"> </SPAN>5<SPAN
style="mso-spacerun: yes"> </SPAN>CH2<SPAN
style="mso-spacerun: yes"> </SPAN>1<SPAN
style="mso-spacerun: yes"> </SPAN>MOL<SPAN
style="mso-spacerun: yes"> </SPAN>C16<SPAN
style="mso-spacerun: yes"> </SPAN>2<SPAN
style="mso-spacerun: yes"> </SPAN>0.058<SPAN
style="mso-spacerun: yes"> </SPAN>14.0270<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><SPAN
style="mso-spacerun: yes"> </SPAN>6<SPAN
style="mso-spacerun: yes"> </SPAN>CH2<SPAN
style="mso-spacerun: yes"> </SPAN>1<SPAN
style="mso-spacerun: yes"> </SPAN>MOL<SPAN
style="mso-spacerun: yes"> </SPAN>C15<SPAN
style="mso-spacerun: yes"> </SPAN>2<SPAN
style="mso-spacerun: yes"> </SPAN>0.059<SPAN
style="mso-spacerun: yes"> </SPAN>14.0270<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><SPAN
style="mso-spacerun: yes"> </SPAN>7<SPAN
style="mso-spacerun: yes"> </SPAN>CH1<SPAN
style="mso-spacerun: yes"> </SPAN>1<SPAN
style="mso-spacerun: yes"> </SPAN>MOL<SPAN
style="mso-spacerun: yes"> </SPAN>C13<SPAN
style="mso-spacerun: yes"> </SPAN>2<SPAN
style="mso-spacerun: yes"> </SPAN>0.141<SPAN
style="mso-spacerun: yes"> </SPAN>12.0110<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><SPAN
style="mso-spacerun: yes"> </SPAN>8<SPAN
style="mso-spacerun: yes">
</SPAN>CB<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN
style="mso-spacerun: yes"> </SPAN>MOL<SPAN
style="mso-spacerun: yes"> </SPAN>C12<SPAN
style="mso-spacerun: yes"> </SPAN>3<SPAN
style="mso-spacerun: yes"> </SPAN>0.000<SPAN
style="mso-spacerun: yes"> </SPAN>12.0110<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><SPAN
style="mso-spacerun: yes"> </SPAN>9<SPAN
style="mso-spacerun: yes">
</SPAN>CB<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN
style="mso-spacerun: yes"> </SPAN>MOL<SPAN
style="mso-spacerun: yes"> </SPAN>C4<SPAN
style="mso-spacerun: yes"> </SPAN>4<SPAN
style="mso-spacerun: yes"> </SPAN>0.185<SPAN
style="mso-spacerun: yes"> </SPAN>12.0110<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><SPAN
style="mso-spacerun: yes"> </SPAN></SPAN><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">10<SPAN
style="mso-spacerun: yes">
</SPAN>OS<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN
style="mso-spacerun: yes"> </SPAN>MOL<SPAN
style="mso-spacerun: yes"> </SPAN>O2<SPAN
style="mso-spacerun: yes"> </SPAN>4<SPAN
style="mso-spacerun: yes"> </SPAN>-0.132<SPAN
style="mso-spacerun: yes"> </SPAN>15.9994<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN
style="mso-spacerun: yes"> </SPAN>11<SPAN
style="mso-spacerun: yes"> </SPAN>CS1<SPAN
style="mso-spacerun: yes"> </SPAN>1<SPAN
style="mso-spacerun: yes"> </SPAN>MOL<SPAN
style="mso-spacerun: yes"> </SPAN>C5<SPAN
style="mso-spacerun: yes"> </SPAN>4<SPAN
style="mso-spacerun: yes"> </SPAN>0.289<SPAN
style="mso-spacerun: yes"> </SPAN>13.0190<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN
style="mso-spacerun: yes"> </SPAN>12<SPAN
style="mso-spacerun: yes">
</SPAN>CB<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN
style="mso-spacerun: yes"> </SPAN>MOL<SPAN
style="mso-spacerun: yes"> </SPAN>C6<SPAN
style="mso-spacerun: yes"> </SPAN>4<SPAN
style="mso-spacerun: yes"> </SPAN>0.185<SPAN
style="mso-spacerun: yes"> </SPAN>12.0110<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN
style="mso-spacerun: yes"> </SPAN>13<SPAN
style="mso-spacerun: yes">
</SPAN>O<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN
style="mso-spacerun: yes"> </SPAN>MOL<SPAN
style="mso-spacerun: yes"> </SPAN>O3<SPAN
style="mso-spacerun: yes"> </SPAN>4<SPAN
style="mso-spacerun: yes"> </SPAN>-0.527<SPAN
style="mso-spacerun: yes"> </SPAN>15.9994<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN
style="mso-spacerun: yes"> </SPAN>14<SPAN
style="mso-spacerun: yes"> </SPAN>CH2<SPAN
style="mso-spacerun: yes"> </SPAN>1<SPAN
style="mso-spacerun: yes"> </SPAN>MOL<SPAN
style="mso-spacerun: yes"> </SPAN>C7<SPAN
style="mso-spacerun: yes"> </SPAN>5<SPAN
style="mso-spacerun: yes"> </SPAN>0.049<SPAN
style="mso-spacerun: yes"> </SPAN>14.0270<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN
style="mso-spacerun: yes"> </SPAN>15<SPAN
style="mso-spacerun: yes"> </SPAN>CH2<SPAN
style="mso-spacerun: yes"> </SPAN>1<SPAN
style="mso-spacerun: yes"> </SPAN>MOL<SPAN
style="mso-spacerun: yes"> </SPAN>C8<SPAN
style="mso-spacerun: yes"> </SPAN>5<SPAN
style="mso-spacerun: yes"> </SPAN>0.049<SPAN
style="mso-spacerun: yes"> </SPAN>14.0270<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN
style="mso-spacerun: yes"> </SPAN>16<SPAN
style="mso-spacerun: yes"> </SPAN>CH1<SPAN
style="mso-spacerun: yes"> </SPAN>1<SPAN
style="mso-spacerun: yes"> </SPAN>MOL<SPAN
style="mso-spacerun: yes"> </SPAN>C14<SPAN
style="mso-spacerun: yes"> </SPAN>5<SPAN
style="mso-spacerun: yes"> </SPAN>0.119<SPAN
style="mso-spacerun: yes"> </SPAN>12.0110<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN
style="mso-spacerun: yes"> </SPAN>17<SPAN
style="mso-spacerun: yes">
</SPAN>OA<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN
style="mso-spacerun: yes"> </SPAN>MOL<SPAN
style="mso-spacerun: yes"> </SPAN><SPAN
style="mso-spacerun: yes"> </SPAN>O4<SPAN
style="mso-spacerun: yes"> </SPAN>5<SPAN
style="mso-spacerun: yes"> </SPAN>-0.256<SPAN
style="mso-spacerun: yes"> </SPAN>15.9994<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN
style="mso-spacerun: yes"> </SPAN></SPAN><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US">18<SPAN
style="mso-spacerun: yes">
</SPAN>HO<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN
style="mso-spacerun: yes"> </SPAN>MOL<SPAN
style="mso-spacerun: yes"> </SPAN>HAB<SPAN
style="mso-spacerun: yes"> </SPAN>5<SPAN
style="mso-spacerun: yes"> </SPAN>0.039<SPAN
style="mso-spacerun: yes"> </SPAN>1.0080<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><SPAN
style="mso-spacerun: yes"> </SPAN>19</SPAN><SPAN lang=DE
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: DE"><SPAN
style="mso-spacerun: yes"></SPAN></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=DE
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: DE"><SPAN
style="mso-spacerun: yes"> ...</SPAN></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=DE
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: DE"><SPAN
style="mso-spacerun: yes"> ...
</SPAN></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=DE
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: DE"><SPAN
style="mso-spacerun: yes"> ...</SPAN></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><o:p> </o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><o:p> </o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><o:p> </o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><o:p> </o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT face="Times New Roman"
size=3><STRONG>my gb.gro file :</STRONG></FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><o:p><FONT face="Times New Roman"
size=3> </FONT></o:p></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US">PRODRG
COORDS<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><SPAN
style="mso-spacerun: yes"> </SPAN>458<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><SPAN
style="mso-spacerun: yes"> </SPAN>1MOL<SPAN
style="mso-spacerun: yes"> </SPAN>C19<SPAN
style="mso-spacerun: yes"> </SPAN>1<SPAN
style="mso-spacerun: yes"> </SPAN>0.443<SPAN
style="mso-spacerun: yes"> </SPAN>1.362<SPAN
style="mso-spacerun: yes"> </SPAN>0.826<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><SPAN
style="mso-spacerun: yes"> </SPAN>1MOL<SPAN
style="mso-spacerun: yes"> </SPAN>C18<SPAN
style="mso-spacerun: yes"> </SPAN>2<SPAN
style="mso-spacerun: yes"> </SPAN>0.572<SPAN
style="mso-spacerun: yes"> </SPAN>1.339<SPAN
style="mso-spacerun: yes"> </SPAN>0.796<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><SPAN
style="mso-spacerun: yes"> </SPAN>1MOL<SPAN
style="mso-spacerun: yes"> </SPAN>C17<SPAN
style="mso-spacerun: yes"> </SPAN>3<SPAN
style="mso-spacerun: yes"> </SPAN>0.618<SPAN
style="mso-spacerun: yes"> </SPAN>1.225<SPAN
style="mso-spacerun: yes"> </SPAN>0.709<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><SPAN
style="mso-spacerun: yes"> </SPAN></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><SPAN
style="mso-spacerun: yes"> </SPAN></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><SPAN
style="mso-spacerun: yes"></SPAN></SPAN><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"> ...</SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US">
... </SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US">
...</SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"></SPAN> </P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><SPAN
style="mso-spacerun: yes"> </SPAN></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><SPAN
style="mso-spacerun: yes"> </SPAN>145SOL<SPAN
style="mso-spacerun: yes"> </SPAN>OW<SPAN
style="mso-spacerun: yes"> </SPAN>456<SPAN
style="mso-spacerun: yes"> </SPAN>1.352<SPAN
style="mso-spacerun: yes"> </SPAN>0.041<SPAN
style="mso-spacerun: yes"> </SPAN>0.168<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><SPAN
style="mso-spacerun: yes"> </SPAN>145SOL<SPAN
style="mso-spacerun: yes"> </SPAN>HW1<SPAN
style="mso-spacerun: yes"> </SPAN>457<SPAN
style="mso-spacerun: yes"> </SPAN>1.387<SPAN
style="mso-spacerun: yes"> </SPAN>0.000<SPAN
style="mso-spacerun: yes"> </SPAN>0.084<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><SPAN
style="mso-spacerun: yes"> </SPAN>145SOL<SPAN
style="mso-spacerun: yes"> </SPAN>HW2<SPAN
style="mso-spacerun: yes"> </SPAN>458<SPAN
style="mso-spacerun: yes"> </SPAN>1.262<SPAN
style="mso-spacerun: yes"> </SPAN>0.003<SPAN
style="mso-spacerun: yes"> </SPAN>0.188<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-US
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><SPAN
style="mso-spacerun: yes"> </SPAN></SPAN><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">1.76800<SPAN
style="mso-spacerun: yes"> </SPAN>1.87300<SPAN
style="mso-spacerun: yes"> </SPAN>1.48700<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><o:p> </o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><o:p><FONT face="Times New Roman"
size=3> </FONT></o:p></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><o:p><FONT face="Times New Roman"
size=3> </FONT></o:p></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US
style="mso-ansi-language: EN-US"><FONT size=3><FONT
face="Times New Roman"><STRONG>thanks for your
help!</STRONG></FONT></FONT></SPAN></P></FONT></DIV></BODY></HTML>