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<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
face="Times New Roman" size=3>Hi, all gmx-users,</FONT></SPAN></DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>
<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" />
<o:p><FONT face="Times New Roman" size=3> </FONT></o:p></SPAN></DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
face="Times New Roman" size=3>I obtained the gromos96.1 itp file of CCl<SUB>
4</SUB> from the PRODRG program and I modified it to agree with the
ffG<?xml:namespace prefix = st1 ns =
"urn:schemas-microsoft-com:office:smarttags" /><st1:chmetcnv w:st="on"
TCSC="0" NumberType="1" Negative="False" HasSpace="False" SourceValue="53"
UnitName="a">53a</st1:chmetcnv>6.itp force field parameters. Please see the
following,</FONT></SPAN></DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><o:p><FONT
face="Times New Roman" size=3> </FONT></o:p></SPAN></DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT face="Times New Roman">[ moleculetype ]<o:p></o:p></FONT></FONT>
</SPAN></DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT face="Times New Roman">; Name nrexcl<o:p></o:p></FONT></FONT>
</SPAN></DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT face="Times New Roman">CL4<SPAN style="mso-spacerun: yes">
</SPAN>3<o:p></o:p></FONT></FONT></SPAN></DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><o:p><FONT
face="Times New Roman" size=3> </FONT></o:p></SPAN></DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT face="Times New Roman">[ atoms ]<o:p></o:p></FONT></FONT></SPAN>
</DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT face="Times New Roman">;<SPAN style="mso-spacerun: yes">
</SPAN>nr<SPAN style="mso-spacerun: yes">
</SPAN>type<SPAN style="mso-spacerun: yes">
</SPAN>resnr resid<SPAN style="mso-spacerun: yes"> </SPAN>
atom<SPAN style="mso-spacerun: yes"> </SPAN>cgnr<SPAN
style="mso-spacerun: yes"> </SPAN>charge<SPAN
style="mso-spacerun: yes"> </SPAN>mass<o:p></o:p>
</FONT></FONT></SPAN></DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes">
</SPAN>1<SPAN style="mso-spacerun: yes">
</SPAN>CLCL4<SPAN style="mso-spacerun: yes">
</SPAN>1<SPAN style="mso-spacerun: yes">
</SPAN>CL4<SPAN style="mso-spacerun: yes"> </SPAN>
CL1<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN
style="mso-spacerun: yes"> </SPAN>-0.062<SPAN
style="mso-spacerun: yes"> </SPAN>35.4530<o:p></o:p></FONT></FONT>
</SPAN></DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes">
</SPAN>2<SPAN style="mso-spacerun: yes">
</SPAN>CCL4<SPAN style="mso-spacerun: yes">
</SPAN><st1:Street w:st="on"><st1:address w:st="on">
1<SPAN style="mso-spacerun: yes"> </SPAN>CL4<SPAN style="mso-spacerun:
yes"> </SPAN>CT</st1:address></st1:Street>
<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN
style="mso-spacerun: yes"> </SPAN>0.248<SPAN
style="mso-spacerun: yes"> </SPAN>12.0110<o:p></o:p></FONT></FONT>
</SPAN></DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes">
</SPAN>3<SPAN style="mso-spacerun: yes">
</SPAN>CLCL4<SPAN style="mso-spacerun: yes">
</SPAN>1<SPAN style="mso-spacerun: yes">
</SPAN>CL4<SPAN style="mso-spacerun: yes"> </SPAN>
CL4<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN
style="mso-spacerun: yes"> </SPAN>-0.062<SPAN
style="mso-spacerun: yes"> </SPAN>35.4530<o:p></o:p></FONT></FONT>
</SPAN></DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes">
</SPAN>4<SPAN style="mso-spacerun: yes">
</SPAN>CLCL4<SPAN style="mso-spacerun: yes">
</SPAN>1<SPAN style="mso-spacerun: yes">
</SPAN>CL4<SPAN style="mso-spacerun: yes"> </SPAN>
CL2<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN
style="mso-spacerun: yes"> </SPAN>-0.062<SPAN
style="mso-spacerun: yes"> </SPAN>35.4530<o:p></o:p></FONT></FONT>
</SPAN></DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes">
</SPAN>5<SPAN style="mso-spacerun: yes">
</SPAN>CLCL4<SPAN style="mso-spacerun: yes">
</SPAN>1<SPAN style="mso-spacerun: yes">
</SPAN>CL4<SPAN style="mso-spacerun: yes"> </SPAN>
CL3<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN
style="mso-spacerun: yes"> </SPAN>-0.062<SPAN
style="mso-spacerun: yes"> </SPAN>35.4530<o:p></o:p></FONT></FONT>
</SPAN></DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><o:p><FONT
face="Times New Roman" size=3> </FONT></o:p></SPAN></DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT face="Times New Roman">[ bonds ]<o:p></o:p></FONT></FONT></SPAN>
</DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT face="Times New Roman">; ai<SPAN style="mso-spacerun: yes">
</SPAN>aj<SPAN style="mso-spacerun: yes"> </SPAN>fu<SPAN
style="mso-spacerun: yes"> </SPAN>c0, c1, ...<o:p></o:p>
</FONT></FONT></SPAN></DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes">
</SPAN>2<SPAN style="mso-spacerun: yes"> </SPAN>
1<SPAN style="mso-spacerun: yes"> </SPAN>2<SPAN
style="mso-spacerun: yes"> </SPAN>0.176<SPAN
style="mso-spacerun: yes"> </SPAN>8100000.0<SPAN
style="mso-spacerun: yes"> </SPAN>0.176<SPAN
style="mso-spacerun: yes"> </SPAN>8100000.0 ;<SPAN
style="mso-spacerun: yes"> </SPAN>CT<SPAN
style="mso-spacerun: yes"> </SPAN>CL1<o:p></o:p></FONT></FONT></SPAN>
</DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes">
</SPAN>2<SPAN style="mso-spacerun: yes"> </SPAN>
3<SPAN style="mso-spacerun: yes"> </SPAN>2<SPAN
style="mso-spacerun: yes"> </SPAN>0.176<SPAN
style="mso-spacerun: yes"> </SPAN>8100000.0<SPAN
style="mso-spacerun: yes"> </SPAN>0.176<SPAN
style="mso-spacerun: yes"> </SPAN>8100000.0 ;<SPAN
style="mso-spacerun: yes"> </SPAN>CT<SPAN
style="mso-spacerun: yes"> </SPAN>CL4<o:p></o:p></FONT></FONT></SPAN>
</DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes">
</SPAN>2<SPAN style="mso-spacerun: yes"> </SPAN>
4<SPAN style="mso-spacerun: yes"> </SPAN>2<SPAN
style="mso-spacerun: yes"> </SPAN>0.176<SPAN
style="mso-spacerun: yes"> </SPAN>8100000.0<SPAN
style="mso-spacerun: yes"> </SPAN>0.176<SPAN
style="mso-spacerun: yes"> </SPAN>8100000.0 ;<SPAN
style="mso-spacerun: yes"> </SPAN>CT<SPAN
style="mso-spacerun: yes"> </SPAN>CL2<o:p></o:p></FONT></FONT></SPAN>
</DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes">
</SPAN>2<SPAN style="mso-spacerun: yes"> </SPAN>
5<SPAN style="mso-spacerun: yes"> </SPAN>2<SPAN
style="mso-spacerun: yes"> </SPAN>0.176<SPAN
style="mso-spacerun: yes"> </SPAN>8100000.0<SPAN
style="mso-spacerun: yes"> </SPAN>0.176<SPAN
style="mso-spacerun: yes"> </SPAN>8100000.0 ;<SPAN
style="mso-spacerun: yes"> </SPAN>CT<SPAN
style="mso-spacerun: yes"> </SPAN>CL3<o:p></o:p></FONT></FONT></SPAN>
</DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><o:p><FONT
face="Times New Roman" size=3> </FONT></o:p></SPAN></DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT face="Times New Roman">[ pairs ]<o:p></o:p></FONT></FONT></SPAN>
</DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT face="Times New Roman">; ai<SPAN style="mso-spacerun: yes">
</SPAN>aj<SPAN style="mso-spacerun: yes"> </SPAN>fu<SPAN
style="mso-spacerun: yes"> </SPAN>c0, c1, ...<o:p></o:p>
</FONT></FONT></SPAN></DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><o:p><FONT
face="Times New Roman" size=3> </FONT></o:p></SPAN></DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT face="Times New Roman">[ angles ]<o:p></o:p></FONT></FONT>
</SPAN></DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT face="Times New Roman">; ai<SPAN style="mso-spacerun: yes">
</SPAN>aj<SPAN style="mso-spacerun: yes"> </SPAN>ak<SPAN
style="mso-spacerun: yes"> </SPAN>fu<SPAN style="mso-spacerun: yes">
</SPAN>c0, c1, ...<o:p></o:p></FONT></FONT></SPAN></DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes">
</SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>
2<SPAN style="mso-spacerun: yes"> </SPAN>3<SPAN
style="mso-spacerun: yes"> </SPAN>2<SPAN style="mso-spacerun:
yes"> </SPAN>109.5<SPAN style="mso-spacerun: yes">
</SPAN>618.0<SPAN style="mso-spacerun:
yes"> </SPAN>109.5<SPAN style="mso-spacerun: yes">
</SPAN>618.0 ;<SPAN
style="mso-spacerun: yes"> </SPAN><st1:Street w:st="on">
<st1:address w:st="on">CL1<SPAN style="mso-spacerun: yes">
</SPAN>CT</st1:address></st1:Street><SPAN style="mso-spacerun: yes">
</SPAN>CL4<o:p></o:p></FONT></FONT></SPAN></DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes">
</SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>
2<SPAN style="mso-spacerun: yes"> </SPAN>4<SPAN
style="mso-spacerun: yes"> </SPAN>2<SPAN style="mso-spacerun:
yes"> </SPAN>109.5<SPAN style="mso-spacerun: yes">
</SPAN>618.0<SPAN style="mso-spacerun:
yes"> </SPAN>109.5<SPAN style="mso-spacerun: yes">
</SPAN>618.0 ;<SPAN
style="mso-spacerun: yes"> </SPAN><st1:Street w:st="on">
<st1:address w:st="on">CL1<SPAN style="mso-spacerun: yes">
</SPAN>CT</st1:address></st1:Street><SPAN style="mso-spacerun: yes">
</SPAN>CL2<o:p></o:p></FONT></FONT></SPAN></DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes">
</SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>
2<SPAN style="mso-spacerun: yes"> </SPAN>5<SPAN
style="mso-spacerun: yes"> </SPAN>2<SPAN style="mso-spacerun:
yes"> </SPAN>109.5<SPAN style="mso-spacerun: yes">
</SPAN>618.0<SPAN style="mso-spacerun:
yes"> </SPAN>109.5<SPAN style="mso-spacerun: yes">
</SPAN>618.0 ;<SPAN
style="mso-spacerun: yes"> </SPAN><st1:Street w:st="on">
<st1:address w:st="on">CL1<SPAN style="mso-spacerun: yes">
</SPAN>CT</st1:address></st1:Street><SPAN style="mso-spacerun: yes">
</SPAN>CL3<o:p></o:p></FONT></FONT></SPAN></DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes">
</SPAN>3<SPAN style="mso-spacerun: yes"> </SPAN>
2<SPAN style="mso-spacerun: yes"> </SPAN>4<SPAN
style="mso-spacerun: yes"> </SPAN>2<SPAN style="mso-spacerun:
yes"> </SPAN>109.5<SPAN style="mso-spacerun: yes">
</SPAN>618.0<SPAN style="mso-spacerun:
yes"> </SPAN>109.5<SPAN style="mso-spacerun: yes">
</SPAN>618.0 ;<SPAN
style="mso-spacerun: yes"> </SPAN><st1:Street w:st="on">
<st1:address w:st="on">CL4<SPAN style="mso-spacerun: yes">
</SPAN>CT</st1:address></st1:Street><SPAN style="mso-spacerun: yes">
</SPAN>CL2<o:p></o:p></FONT></FONT></SPAN></DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes">
</SPAN>3<SPAN style="mso-spacerun: yes"> </SPAN>
2<SPAN style="mso-spacerun: yes"> </SPAN>5<SPAN
style="mso-spacerun: yes"> </SPAN>2<SPAN style="mso-spacerun:
yes"> </SPAN>109.5<SPAN style="mso-spacerun: yes">
</SPAN>618.0<SPAN style="mso-spacerun:
yes"> </SPAN>109.5<SPAN style="mso-spacerun: yes">
</SPAN>618.0 ;<SPAN
style="mso-spacerun: yes"> </SPAN><st1:Street w:st="on">
<st1:address w:st="on">CL4<SPAN style="mso-spacerun: yes">
</SPAN>CT</st1:address></st1:Street><SPAN style="mso-spacerun: yes">
</SPAN>CL3<o:p></o:p></FONT></FONT></SPAN></DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes">
</SPAN>4<SPAN style="mso-spacerun: yes"> </SPAN>
2<SPAN style="mso-spacerun: yes"> </SPAN>5<SPAN
style="mso-spacerun: yes"> </SPAN>2<SPAN style="mso-spacerun:
yes"> </SPAN>109.5<SPAN style="mso-spacerun: yes">
</SPAN>618.0<SPAN style="mso-spacerun:
yes"> </SPAN>109.5<SPAN style="mso-spacerun: yes">
</SPAN>618.0 ;<SPAN
style="mso-spacerun: yes"> </SPAN><st1:Street w:st="on">
<st1:address w:st="on">CL2<SPAN style="mso-spacerun: yes">
</SPAN>CT</st1:address></st1:Street><SPAN style="mso-spacerun: yes">
</SPAN>CL3<o:p></o:p></FONT></FONT></SPAN></DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><o:p><FONT
face="Times New Roman" size=3> </FONT></o:p></SPAN></DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT face="Times New Roman">[ dihedrals ]<o:p></o:p></FONT></FONT>
</SPAN></DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT face="Times New Roman">; ai<SPAN style="mso-spacerun: yes">
</SPAN>aj<SPAN style="mso-spacerun: yes"> </SPAN>ak<SPAN
style="mso-spacerun: yes"> </SPAN>al<SPAN style="mso-spacerun: yes">
</SPAN>fu<SPAN style="mso-spacerun: yes"> </SPAN>
c0, c1, m, ...<o:p></o:p></FONT></FONT></SPAN></DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes">
</SPAN>2<SPAN style="mso-spacerun: yes"> </SPAN>
1<SPAN style="mso-spacerun: yes"> </SPAN>3<SPAN
style="mso-spacerun: yes"> </SPAN>4<SPAN style="mso-spacerun:
yes"> </SPAN>2<SPAN style="mso-spacerun: yes">
</SPAN>35.3<SPAN style="mso-spacerun: yes">
</SPAN>334.8<SPAN style="mso-spacerun: yes">
</SPAN>35.3<SPAN style="mso-spacerun:
yes"> </SPAN>334.8<SPAN style="mso-spacerun: yes"> </SPAN>
; imp<SPAN style="mso-spacerun: yes"> </SPAN>CT<SPAN
style="mso-spacerun: yes"> </SPAN>CL1<SPAN style="mso-spacerun: yes">
</SPAN>CL4<SPAN style="mso-spacerun: yes"> </SPAN>CL2</FONT>
</FONT></SPAN></DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><o:p><FONT
face="Times New Roman" size=3> </FONT></o:p></SPAN></DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
face="Times New Roman" size=3>However, when I ran the grompp program, it
pointed out the following the warning </FONT></SPAN></DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><o:p><FONT
face="Times New Roman" size=3> </FONT></o:p></SPAN></DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT face="Times New Roman">WARNING 1 [file ccl4.top, line 25]:<o:p>
</o:p></FONT></FONT></SPAN></DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes">
</SPAN>Too few parameters on line (source file toppush.c, line 1499)</FONT>
</FONT></SPAN></DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><o:p><FONT
face="Times New Roman" size=3> </FONT></o:p></SPAN></DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
face="Times New Roman" size=3>I had a check the CCl<SUB>4</SUB> parameters
again and did not find the parameter lost. I want to know why the warning
occurs?</FONT></SPAN></DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><o:p><FONT
face="Times New Roman" size=3> </FONT></o:p></SPAN></DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
face="Times New Roman" size=3>I hope for your help! Thanks!</FONT></SPAN>
</DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><o:p><FONT
face="Times New Roman" size=3> </FONT></o:p></SPAN></DIV>
<DIV class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
face="Times New Roman" size=3>H. Y. Xiao</FONT></SPAN></DIV>
<DIV><BR> </DIV></FONT>
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